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The crystal structure of the synthetic double carbonate norsethite [BaMg(CO
3)
2] has been reinvestigated using X-ray diffraction data within the temperature range 100–500 K using a high-sensitivity PILATUS pixel detector. The previously assumed positional shift of the crystallographically unique oxygen atom is confirmed. The shift is associated with a coupled rotation of symmetry-equivalent carbonate groups. It was possible to follow the shift using high-accuracy experiments under varying temperature conditions between 100 K and the critical transition temperature occurring at
Tc = 363 ± 3 K. The transition of the α-form (space group
Rc; below
Tc), which represents a superstructure of the β-form (space group
Rm, with
c′ =
c/2; above
Tc) was studied in detail. The tricritical order character of this displacive phase transition was verified by tracking the intensities of the recorded superstructure reflections (
l = 2
n + 1) from single-crystal diffraction and using high-precision lattice parameters obtained from powder diffraction in transmission geometry. Thermodynamic properties suggest both rotation of the CO
3 group and a coordination change of the BaO
12 coordination polyhedra as the order parameters driving the temperature-dependent α–β phase transition. Nevertheless, a detailed structural analysis reveals the coordination change of the barium atoms to be the main driving force for the observed transformation.
Supporting information
| Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520617009295/xk5041sup1.cif Contains datablocks norse_100, norse_150, norse_200, norse_250, norse_280, norse_299, norse_320, norse_330, norse_340, norse_350, norse_360, norse_370, norse_380, norse_390, norse_400, norse_420, norse_440, norse_460, norse_480, norse_500 |
| Portable Document Format (PDF) file https://doi.org/10.1107/S2052520617009295/xk5041sup22.pdf Supplementary material |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_100sup2.hkl Contains datablock norse_100 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_150sup3.hkl Contains datablock norse_150 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_200sup4.hkl Contains datablock norse_200 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_250sup5.hkl Contains datablock norse_250 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_280sup6.hkl Contains datablock norse_280 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_299sup7.hkl Contains datablock norse_299 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_320sup8.hkl Contains datablock norse_320 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_330sup9.hkl Contains datablock norse_330 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_340sup10.hkl Contains datablock norse_340 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_350sup11.hkl Contains datablock norse_350 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_360sup12.hkl Contains datablock norse_360 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_370sup13.hkl Contains datablock norse_370 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_380sup14.hkl Contains datablock norse_380 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_390sup15.hkl Contains datablock norse_390 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_400sup16.hkl Contains datablock norse_400 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_420sup17.hkl Contains datablock norse_420 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_440sup18.hkl Contains datablock norse_440 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_460sup19.hkl Contains datablock norse_460 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_480sup20.hkl Contains datablock norse_480 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617009295/xk5041norse_500sup21.hkl Contains datablock norse_500 |
CCDC references: 1557350; 1557351; 1557352; 1557353; 1557354; 1557355; 1557356; 1557357; 1557358; 1557359; 1557360; 1557361; 1557362; 1557363; 1557364; 1557365; 1557366; 1557367; 1557368; 1567750
For all structures, program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014).
Crystal data top
C6Ba3Mg3O18 | Dx = 3.868 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9285 reflections |
a = 5.0083 (1) Å | θ = 1.5–45° |
c = 33.3987 (8) Å | µ = 8.30 mm−1 |
V = 725.51 (3) Å3 | T = 100 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.030 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9285 measured reflections | k = −10→9 |
692 independent reflections | l = −65→34 |
535 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.012P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.021 | (Δ/σ)max < 0.001 |
S = 1.01 | Δρmax = 0.54 e Å−3 |
692 reflections | Δρmin = −0.58 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.00471 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00457 (7) | |
O3 | 0.11020 (13) | 0.81779 (13) | 0.12928 (2) | 0.00912 (9) | |
C4 | 0.0000 | 0.0000 | 0.13043 (3) | 0.00515 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00405 (2) | 0.00405 (2) | 0.00603 (3) | 0.00203 (1) | 0.000 | 0.000 |
Mg2 | 0.00406 (11) | 0.00406 (11) | 0.00558 (16) | 0.00203 (5) | 0.000 | 0.000 |
O3 | 0.0118 (2) | 0.0095 (2) | 0.01034 (17) | 0.0085 (2) | −0.00348 (15) | −0.00195 (14) |
C4 | 0.00497 (17) | 0.00497 (17) | 0.0055 (2) | 0.00248 (8) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.7904 (5) | Mg2—O3xviii | 2.0558 (6) |
Ba1—O3ii | 2.7904 (5) | Mg2—Ba1xix | 4.0135 (1) |
Ba1—O3iii | 2.7904 (6) | Mg2—Ba1xx | 4.0135 (1) |
Ba1—O3iv | 2.7904 (6) | Mg2—Ba1xxi | 4.0135 (1) |
Ba1—O3v | 2.7904 (5) | Mg2—Ba1xxii | 4.0135 (1) |
Ba1—O3vi | 2.7904 (5) | Mg2—Ba1iii | 4.0135 (1) |
Ba1—O3vii | 3.0971 (6) | Mg2—Ba1xxiii | 4.0135 (1) |
Ba1—O3viii | 3.0971 (6) | O3—C4xxiv | 1.2816 (6) |
Ba1—O3ix | 3.0972 (6) | O3—Mg2xxv | 2.0559 (6) |
Ba1—O3x | 3.0972 (6) | O3—Ba1iii | 2.7904 (5) |
Ba1—O3xi | 3.0972 (6) | O3—Ba1x | 3.0972 (6) |
Ba1—O3xii | 3.0972 (6) | C4—O3xxvi | 1.2816 (6) |
Mg2—O3xiii | 2.0558 (6) | C4—O3xxvii | 1.2816 (6) |
Mg2—O3xiv | 2.0558 (6) | C4—O3xxviii | 1.2816 (6) |
Mg2—O3xv | 2.0558 (6) | C4—Ba1xxi | 3.2916 (4) |
Mg2—O3xvi | 2.0558 (6) | C4—Ba1xx | 3.2916 (4) |
Mg2—O3xvii | 2.0558 (6) | C4—Ba1iii | 3.2916 (4) |
| | | |
O3i—Ba1—O3ii | 123.74 (2) | O3xiv—Mg2—O3xviii | 86.95 (2) |
O3i—Ba1—O3iii | 137.64 (2) | O3xv—Mg2—O3xviii | 93.05 (2) |
O3ii—Ba1—O3iii | 92.660 (17) | O3xvi—Mg2—O3xviii | 86.95 (2) |
O3i—Ba1—O3iv | 92.660 (17) | O3xvii—Mg2—O3xviii | 180.00 (4) |
O3ii—Ba1—O3iv | 137.64 (2) | O3xiii—Mg2—Ba1xix | 40.505 (15) |
O3iii—Ba1—O3iv | 67.23 (2) | O3xiv—Mg2—Ba1xix | 139.495 (15) |
O3i—Ba1—O3v | 92.659 (17) | O3xv—Mg2—Ba1xix | 49.391 (16) |
O3ii—Ba1—O3v | 67.23 (2) | O3xvi—Mg2—Ba1xix | 130.609 (16) |
O3iii—Ba1—O3v | 123.74 (2) | O3xvii—Mg2—Ba1xix | 98.493 (17) |
O3iv—Ba1—O3v | 92.658 (17) | O3xviii—Mg2—Ba1xix | 81.507 (17) |
O3i—Ba1—O3vi | 67.23 (2) | O3xiii—Mg2—Ba1xx | 139.495 (15) |
O3ii—Ba1—O3vi | 92.659 (17) | O3xiv—Mg2—Ba1xx | 40.505 (15) |
O3iii—Ba1—O3vi | 92.658 (17) | O3xv—Mg2—Ba1xx | 130.609 (16) |
O3iv—Ba1—O3vi | 123.74 (2) | O3xvi—Mg2—Ba1xx | 49.391 (16) |
O3v—Ba1—O3vi | 137.64 (2) | O3xvii—Mg2—Ba1xx | 81.507 (17) |
O3i—Ba1—O3vii | 176.304 (11) | O3xviii—Mg2—Ba1xx | 98.493 (17) |
O3ii—Ba1—O3vii | 57.15 (2) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.90 (2) | O3xiii—Mg2—Ba1xxi | 81.507 (17) |
O3iv—Ba1—O3vii | 85.188 (13) | O3xiv—Mg2—Ba1xxi | 98.493 (17) |
O3v—Ba1—O3vii | 84.451 (13) | O3xv—Mg2—Ba1xxi | 139.494 (15) |
O3vi—Ba1—O3vii | 116.470 (19) | O3xvi—Mg2—Ba1xxi | 40.506 (15) |
O3i—Ba1—O3viii | 57.15 (2) | O3xvii—Mg2—Ba1xxi | 130.609 (16) |
O3ii—Ba1—O3viii | 176.304 (11) | O3xviii—Mg2—Ba1xxi | 49.391 (16) |
O3iii—Ba1—O3viii | 85.188 (13) | Ba1xix—Mg2—Ba1xxi | 102.791 (1) |
O3iv—Ba1—O3viii | 43.90 (2) | Ba1xx—Mg2—Ba1xxi | 77.209 (1) |
O3v—Ba1—O3viii | 116.470 (19) | O3xiii—Mg2—Ba1xxii | 98.493 (17) |
O3vi—Ba1—O3viii | 84.451 (13) | O3xiv—Mg2—Ba1xxii | 81.507 (17) |
O3vii—Ba1—O3viii | 122.24 (2) | O3xv—Mg2—Ba1xxii | 40.506 (15) |
O3i—Ba1—O3ix | 43.90 (2) | O3xvi—Mg2—Ba1xxii | 139.494 (15) |
O3ii—Ba1—O3ix | 84.450 (13) | O3xvii—Mg2—Ba1xxii | 49.391 (16) |
O3iii—Ba1—O3ix | 176.304 (12) | O3xviii—Mg2—Ba1xxii | 130.609 (16) |
O3iv—Ba1—O3ix | 116.470 (19) | Ba1xix—Mg2—Ba1xxii | 77.209 (1) |
O3v—Ba1—O3ix | 57.15 (2) | Ba1xx—Mg2—Ba1xxii | 102.791 (1) |
O3vi—Ba1—O3ix | 85.190 (13) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 134.87 (2) | O3xiii—Mg2—Ba1iii | 130.609 (16) |
O3viii—Ba1—O3ix | 97.574 (13) | O3xiv—Mg2—Ba1iii | 49.391 (16) |
O3i—Ba1—O3x | 84.450 (13) | O3xv—Mg2—Ba1iii | 81.507 (16) |
O3ii—Ba1—O3x | 43.90 (2) | O3xvi—Mg2—Ba1iii | 98.493 (16) |
O3iii—Ba1—O3x | 116.470 (19) | O3xvii—Mg2—Ba1iii | 139.495 (15) |
O3iv—Ba1—O3x | 176.304 (12) | O3xviii—Mg2—Ba1iii | 40.506 (15) |
O3v—Ba1—O3x | 85.190 (13) | Ba1xix—Mg2—Ba1iii | 102.791 (1) |
O3vi—Ba1—O3x | 57.15 (2) | Ba1xx—Mg2—Ba1iii | 77.209 (1) |
O3vii—Ba1—O3x | 97.574 (13) | Ba1xxi—Mg2—Ba1iii | 77.209 (1) |
O3viii—Ba1—O3x | 134.87 (2) | Ba1xxii—Mg2—Ba1iii | 102.791 (1) |
O3ix—Ba1—O3x | 59.83 (2) | O3xiii—Mg2—Ba1xxiii | 49.391 (16) |
O3i—Ba1—O3xi | 85.189 (13) | O3xiv—Mg2—Ba1xxiii | 130.609 (16) |
O3ii—Ba1—O3xi | 116.470 (19) | O3xv—Mg2—Ba1xxiii | 98.493 (16) |
O3iii—Ba1—O3xi | 57.15 (2) | O3xvi—Mg2—Ba1xxiii | 81.507 (16) |
O3iv—Ba1—O3xi | 84.452 (13) | O3xvii—Mg2—Ba1xxiii | 40.506 (15) |
O3v—Ba1—O3xi | 176.304 (12) | O3xviii—Mg2—Ba1xxiii | 139.495 (15) |
O3vi—Ba1—O3xi | 43.89 (2) | Ba1xix—Mg2—Ba1xxiii | 77.209 (1) |
O3vii—Ba1—O3xi | 97.574 (13) | Ba1xx—Mg2—Ba1xxiii | 102.791 (1) |
O3viii—Ba1—O3xi | 59.83 (2) | Ba1xxi—Mg2—Ba1xxiii | 102.791 (1) |
O3ix—Ba1—O3xi | 122.24 (2) | Ba1xxii—Mg2—Ba1xxiii | 77.209 (1) |
O3x—Ba1—O3xi | 97.573 (13) | Ba1iii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.470 (19) | C4xxiv—O3—Mg2xxv | 138.67 (5) |
O3ii—Ba1—O3xii | 85.189 (13) | C4xxiv—O3—Ba1iii | 101.33 (4) |
O3iii—Ba1—O3xii | 84.452 (13) | Mg2xxv—O3—Ba1iii | 110.90 (2) |
O3iv—Ba1—O3xii | 57.15 (2) | C4xxiv—O3—Ba1x | 87.11 (3) |
O3v—Ba1—O3xii | 43.89 (2) | Mg2xxv—O3—Ba1x | 100.35 (2) |
O3vi—Ba1—O3xii | 176.304 (12) | Ba1iii—O3—Ba1x | 116.471 (19) |
O3vii—Ba1—O3xii | 59.83 (2) | O3xxvi—C4—O3xxvii | 119.913 (5) |
O3viii—Ba1—O3xii | 97.574 (13) | O3xxvi—C4—O3xxviii | 119.911 (5) |
O3ix—Ba1—O3xii | 97.573 (13) | O3xxvii—C4—O3xxviii | 119.911 (5) |
O3x—Ba1—O3xii | 122.24 (2) | O3xxvi—C4—Ba1xxi | 70.01 (3) |
O3xi—Ba1—O3xii | 134.87 (2) | O3xxvii—C4—Ba1xxi | 148.77 (6) |
O3xiii—Mg2—O3xiv | 180.00 (4) | O3xxviii—C4—Ba1xxi | 56.22 (3) |
O3xiii—Mg2—O3xv | 86.95 (2) | O3xxvi—C4—Ba1xx | 148.77 (6) |
O3xiv—Mg2—O3xv | 93.05 (2) | O3xxvii—C4—Ba1xx | 56.22 (3) |
O3xiii—Mg2—O3xvi | 93.05 (2) | O3xxviii—C4—Ba1xx | 70.01 (3) |
O3xiv—Mg2—O3xvi | 86.95 (2) | Ba1xxi—C4—Ba1xx | 99.066 (18) |
O3xv—Mg2—O3xvi | 180.00 (4) | O3xxvi—C4—Ba1iii | 56.22 (3) |
O3xiii—Mg2—O3xvii | 86.95 (2) | O3xxvii—C4—Ba1iii | 70.01 (3) |
O3xiv—Mg2—O3xvii | 93.05 (2) | O3xxviii—C4—Ba1iii | 148.77 (6) |
O3xv—Mg2—O3xvii | 86.95 (2) | Ba1xxi—C4—Ba1iii | 99.065 (18) |
O3xvi—Mg2—O3xvii | 93.05 (2) | Ba1xx—C4—Ba1iii | 99.065 (18) |
O3xiii—Mg2—O3xviii | 93.05 (2) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+1/3, −x+y−1/3, −z+1/6; (xv) −y+2/3, −x+1/3, z−1/6; (xvi) y−2/3, x−1/3, −z+1/6; (xvii) −x+y−1/3, y−2/3, z−1/6; (xviii) x−y+1/3, −y+2/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) −x−1/3, −y−2/3, −z+1/3; (xxii) x+1/3, y+2/3, z−1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −x+y−1, −x, z; (xxvii) −y+1, x−y+1, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.869 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 8758 reflections |
a = 5.0084 (2) Å | θ = 1.5–45° |
c = 33.3941 (15) Å | µ = 8.30 mm−1 |
V = 725.43 (7) Å3 | T = 150 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.030 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
8758 measured reflections | k = −10→9 |
692 independent reflections | l = −65→34 |
506 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.0096P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.020 | (Δ/σ)max < 0.001 |
S = 1.02 | Δρmax = 0.42 e Å−3 |
692 reflections | Δρmin = −0.58 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.00611 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00530 (7) | |
O3 | 0.11154 (14) | 0.81907 (14) | 0.12925 (2) | 0.01115 (11) | |
C4 | 0.0000 | 0.0000 | 0.13038 (3) | 0.00599 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00533 (2) | 0.00533 (2) | 0.00767 (3) | 0.00267 (1) | 0.000 | 0.000 |
Mg2 | 0.00471 (10) | 0.00471 (10) | 0.00650 (17) | 0.00235 (5) | 0.000 | 0.000 |
O3 | 0.0149 (3) | 0.0119 (3) | 0.01229 (18) | 0.0109 (3) | −0.00434 (17) | −0.00267 (16) |
C4 | 0.00584 (17) | 0.00584 (17) | 0.0063 (3) | 0.00292 (8) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.7952 (6) | Mg2—O3xviii | 2.0556 (6) |
Ba1—O3ii | 2.7952 (6) | Mg2—Ba1xix | 4.0132 (1) |
Ba1—O3iii | 2.7952 (6) | Mg2—Ba1xx | 4.0132 (1) |
Ba1—O3iv | 2.7952 (6) | Mg2—Ba1xxi | 4.0132 (1) |
Ba1—O3v | 2.7952 (6) | Mg2—Ba1xxii | 4.0132 (1) |
Ba1—O3vi | 2.7952 (6) | Mg2—Ba1xxiii | 4.0133 (1) |
Ba1—O3vii | 3.0909 (6) | Mg2—Ba1iii | 4.0133 (1) |
Ba1—O3viii | 3.0909 (6) | O3—C4xxiv | 1.2810 (6) |
Ba1—O3ix | 3.0909 (6) | O3—Mg2xxv | 2.0556 (6) |
Ba1—O3x | 3.0909 (6) | O3—Ba1iii | 2.7952 (6) |
Ba1—O3xi | 3.0910 (6) | O3—Ba1x | 3.0909 (6) |
Ba1—O3xii | 3.0910 (6) | C4—O3xxvi | 1.2809 (6) |
Mg2—O3xiii | 2.0556 (6) | C4—O3xxvii | 1.2809 (6) |
Mg2—O3xiv | 2.0556 (6) | C4—O3xxviii | 1.2809 (6) |
Mg2—O3xv | 2.0556 (6) | C4—Ba1xxii | 3.2907 (4) |
Mg2—O3xvi | 2.0556 (6) | C4—Ba1xx | 3.2907 (4) |
Mg2—O3xvii | 2.0556 (6) | C4—Ba1iii | 3.2908 (4) |
| | | |
O3i—Ba1—O3ii | 123.70 (2) | O3xiv—Mg2—O3xviii | 86.90 (2) |
O3i—Ba1—O3iii | 137.56 (2) | O3xv—Mg2—O3xviii | 93.10 (2) |
O3ii—Ba1—O3iii | 92.790 (17) | O3xvi—Mg2—O3xviii | 86.90 (2) |
O3i—Ba1—O3iv | 92.790 (17) | O3xvii—Mg2—O3xviii | 180.00 (4) |
O3ii—Ba1—O3iv | 137.56 (2) | O3xiii—Mg2—Ba1xix | 98.477 (17) |
O3iii—Ba1—O3iv | 67.03 (3) | O3xiv—Mg2—Ba1xix | 81.523 (17) |
O3i—Ba1—O3v | 92.790 (17) | O3xv—Mg2—Ba1xix | 40.651 (16) |
O3ii—Ba1—O3v | 67.03 (3) | O3xvi—Mg2—Ba1xix | 139.349 (16) |
O3iii—Ba1—O3v | 123.70 (2) | O3xvii—Mg2—Ba1xix | 49.219 (17) |
O3iv—Ba1—O3v | 92.789 (17) | O3xviii—Mg2—Ba1xix | 130.781 (17) |
O3i—Ba1—O3vi | 67.03 (3) | O3xiii—Mg2—Ba1xx | 81.523 (17) |
O3ii—Ba1—O3vi | 92.790 (17) | O3xiv—Mg2—Ba1xx | 98.477 (17) |
O3iii—Ba1—O3vi | 92.789 (17) | O3xv—Mg2—Ba1xx | 139.349 (16) |
O3iv—Ba1—O3vi | 123.70 (2) | O3xvi—Mg2—Ba1xx | 40.651 (16) |
O3v—Ba1—O3vi | 137.56 (2) | O3xvii—Mg2—Ba1xx | 130.781 (17) |
O3i—Ba1—O3vii | 176.440 (13) | O3xviii—Mg2—Ba1xx | 49.219 (17) |
O3ii—Ba1—O3vii | 57.15 (2) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.91 (2) | O3xiii—Mg2—Ba1xxi | 49.218 (17) |
O3iv—Ba1—O3vii | 85.140 (13) | O3xiv—Mg2—Ba1xxi | 130.782 (17) |
O3v—Ba1—O3vii | 84.430 (13) | O3xv—Mg2—Ba1xxi | 98.477 (17) |
O3vi—Ba1—O3vii | 116.53 (2) | O3xvi—Mg2—Ba1xxi | 81.523 (17) |
O3i—Ba1—O3viii | 57.15 (2) | O3xvii—Mg2—Ba1xxi | 40.653 (16) |
O3ii—Ba1—O3viii | 176.440 (13) | O3xviii—Mg2—Ba1xxi | 139.347 (16) |
O3iii—Ba1—O3viii | 85.140 (13) | Ba1xix—Mg2—Ba1xxi | 77.216 (2) |
O3iv—Ba1—O3viii | 43.91 (2) | Ba1xx—Mg2—Ba1xxi | 102.784 (2) |
O3v—Ba1—O3viii | 116.53 (2) | O3xiii—Mg2—Ba1xxii | 130.782 (17) |
O3vi—Ba1—O3viii | 84.430 (13) | O3xiv—Mg2—Ba1xxii | 49.218 (17) |
O3vii—Ba1—O3viii | 122.25 (2) | O3xv—Mg2—Ba1xxii | 81.523 (17) |
O3i—Ba1—O3ix | 43.91 (2) | O3xvi—Mg2—Ba1xxii | 98.477 (17) |
O3ii—Ba1—O3ix | 84.430 (13) | O3xvii—Mg2—Ba1xxii | 139.347 (16) |
O3iii—Ba1—O3ix | 176.440 (13) | O3xviii—Mg2—Ba1xxii | 40.653 (16) |
O3iv—Ba1—O3ix | 116.53 (2) | Ba1xix—Mg2—Ba1xxii | 102.784 (2) |
O3v—Ba1—O3ix | 57.15 (2) | Ba1xx—Mg2—Ba1xxii | 77.216 (2) |
O3vi—Ba1—O3ix | 85.141 (14) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 134.89 (2) | O3xiii—Mg2—Ba1xxiii | 40.653 (16) |
O3viii—Ba1—O3ix | 97.522 (14) | O3xiv—Mg2—Ba1xxiii | 139.347 (17) |
O3i—Ba1—O3x | 84.430 (13) | O3xv—Mg2—Ba1xxiii | 49.219 (17) |
O3ii—Ba1—O3x | 43.91 (2) | O3xvi—Mg2—Ba1xxiii | 130.781 (17) |
O3iii—Ba1—O3x | 116.53 (2) | O3xvii—Mg2—Ba1xxiii | 98.478 (17) |
O3iv—Ba1—O3x | 176.440 (13) | O3xviii—Mg2—Ba1xxiii | 81.522 (17) |
O3v—Ba1—O3x | 85.141 (14) | Ba1xix—Mg2—Ba1xxiii | 77.215 (3) |
O3vi—Ba1—O3x | 57.15 (2) | Ba1xx—Mg2—Ba1xxiii | 102.785 (3) |
O3vii—Ba1—O3x | 97.522 (14) | Ba1xxi—Mg2—Ba1xxiii | 77.215 (2) |
O3viii—Ba1—O3x | 134.89 (2) | Ba1xxii—Mg2—Ba1xxiii | 102.785 (2) |
O3ix—Ba1—O3x | 59.91 (2) | O3xiii—Mg2—Ba1iii | 139.347 (17) |
O3i—Ba1—O3xi | 85.141 (14) | O3xiv—Mg2—Ba1iii | 40.653 (16) |
O3ii—Ba1—O3xi | 116.53 (2) | O3xv—Mg2—Ba1iii | 130.781 (17) |
O3iii—Ba1—O3xi | 57.15 (2) | O3xvi—Mg2—Ba1iii | 49.219 (17) |
O3iv—Ba1—O3xi | 84.430 (13) | O3xvii—Mg2—Ba1iii | 81.522 (17) |
O3v—Ba1—O3xi | 176.440 (13) | O3xviii—Mg2—Ba1iii | 98.478 (17) |
O3vi—Ba1—O3xi | 43.91 (2) | Ba1xix—Mg2—Ba1iii | 102.785 (3) |
O3vii—Ba1—O3xi | 97.522 (14) | Ba1xx—Mg2—Ba1iii | 77.215 (3) |
O3viii—Ba1—O3xi | 59.91 (2) | Ba1xxi—Mg2—Ba1iii | 102.785 (2) |
O3ix—Ba1—O3xi | 122.25 (2) | Ba1xxii—Mg2—Ba1iii | 77.215 (2) |
O3x—Ba1—O3xi | 97.522 (14) | Ba1xxiii—Mg2—Ba1iii | 180.0 |
O3i—Ba1—O3xii | 116.53 (2) | C4xxiv—O3—Mg2xxv | 138.81 (5) |
O3ii—Ba1—O3xii | 85.141 (14) | C4xxiv—O3—Ba1iii | 101.07 (4) |
O3iii—Ba1—O3xii | 84.430 (13) | Mg2xxv—O3—Ba1iii | 110.72 (2) |
O3iv—Ba1—O3xii | 57.15 (2) | C4xxiv—O3—Ba1x | 87.35 (3) |
O3v—Ba1—O3xii | 43.91 (2) | Mg2xxv—O3—Ba1x | 100.54 (2) |
O3vi—Ba1—O3xii | 176.440 (13) | Ba1iii—O3—Ba1x | 116.53 (2) |
O3vii—Ba1—O3xii | 59.91 (2) | O3xxvi—C4—O3xxvii | 119.914 (5) |
O3viii—Ba1—O3xii | 97.522 (14) | O3xxvi—C4—O3xxviii | 119.914 (5) |
O3ix—Ba1—O3xii | 97.522 (14) | O3xxvii—C4—O3xxviii | 119.914 (5) |
O3x—Ba1—O3xii | 122.25 (2) | O3xxvi—C4—Ba1xxii | 148.89 (6) |
O3xi—Ba1—O3xii | 134.89 (2) | O3xxvii—C4—Ba1xxii | 69.76 (3) |
O3xiii—Mg2—O3xiv | 180.00 (5) | O3xxviii—C4—Ba1xxii | 56.47 (3) |
O3xiii—Mg2—O3xv | 86.90 (2) | O3xxvi—C4—Ba1xx | 56.47 (3) |
O3xiv—Mg2—O3xv | 93.10 (2) | O3xxvii—C4—Ba1xx | 148.89 (6) |
O3xiii—Mg2—O3xvi | 93.10 (2) | O3xxviii—C4—Ba1xx | 69.76 (3) |
O3xiv—Mg2—O3xvi | 86.90 (2) | Ba1xxii—C4—Ba1xx | 99.102 (17) |
O3xv—Mg2—O3xvi | 180.00 (4) | O3xxvi—C4—Ba1iii | 69.76 (3) |
O3xiii—Mg2—O3xvii | 86.90 (2) | O3xxvii—C4—Ba1iii | 56.47 (3) |
O3xiv—Mg2—O3xvii | 93.10 (2) | O3xxviii—C4—Ba1iii | 148.89 (6) |
O3xv—Mg2—O3xvii | 86.90 (2) | Ba1xxii—C4—Ba1iii | 99.101 (17) |
O3xvi—Mg2—O3xvii | 93.10 (2) | Ba1xx—C4—Ba1iii | 99.101 (17) |
O3xiii—Mg2—O3xviii | 93.10 (2) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) −x+y−1/3, y−2/3, z−1/6; (xiv) x−y+1/3, −y+2/3, −z+1/6; (xv) x−1/3, x−y+1/3, z−1/6; (xvi) −x+1/3, −x+y−1/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −y+1, x−y+1, z; (xxvii) −x+y−1, −x, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.850 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9363 reflections |
a = 5.0113 (1) Å | θ = 1.5–45° |
c = 33.5158 (10) Å | µ = 8.26 mm−1 |
V = 728.92 (4) Å3 | T = 200 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.030 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9363 measured reflections | k = −9→10 |
697 independent reflections | l = −34→65 |
515 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.0117P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.020 | (Δ/σ)max < 0.001 |
S = 0.95 | Δρmax = 0.54 e Å−3 |
697 reflections | Δρmin = −0.58 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.00759 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00639 (7) | |
O3 | 0.11331 (15) | 0.82114 (14) | 0.12927 (2) | 0.01391 (11) | |
C4 | 0.0000 | 0.0000 | 0.13034 (3) | 0.00705 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00656 (2) | 0.00656 (2) | 0.00965 (3) | 0.00328 (1) | 0.000 | 0.000 |
Mg2 | 0.00542 (10) | 0.00542 (10) | 0.00834 (16) | 0.00271 (5) | 0.000 | 0.000 |
O3 | 0.0180 (3) | 0.0150 (3) | 0.01585 (18) | 0.0135 (3) | −0.00596 (18) | −0.00361 (18) |
C4 | 0.00680 (16) | 0.00680 (16) | 0.0076 (2) | 0.00340 (8) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8079 (6) | Mg2—O3xviii | 2.0589 (6) |
Ba1—O3ii | 2.8079 (6) | Mg2—Ba1xix | 4.0215 (1) |
Ba1—O3iii | 2.8079 (6) | Mg2—Ba1xx | 4.0215 (1) |
Ba1—O3iv | 2.8079 (6) | Mg2—Ba1xxi | 4.0215 (1) |
Ba1—O3v | 2.8079 (6) | Mg2—Ba1xxii | 4.0215 (1) |
Ba1—O3vi | 2.8079 (6) | Mg2—Ba1xxiii | 4.0215 (1) |
Ba1—O3vii | 3.0872 (7) | Mg2—Ba1i | 4.0215 (1) |
Ba1—O3viii | 3.0872 (6) | O3—C4xxiv | 1.2791 (6) |
Ba1—O3ix | 3.0872 (6) | O3—Mg2xxv | 2.0589 (6) |
Ba1—O3x | 3.0872 (7) | O3—Ba1i | 2.8079 (6) |
Ba1—O3xi | 3.0872 (6) | O3—Ba1x | 3.0872 (6) |
Ba1—O3xii | 3.0872 (6) | C4—O3xxvi | 1.2791 (6) |
Mg2—O3xiii | 2.0589 (6) | C4—O3xxvii | 1.2791 (6) |
Mg2—O3xiv | 2.0589 (6) | C4—O3xxviii | 1.2791 (6) |
Mg2—O3xv | 2.0589 (6) | C4—Ba1xxii | 3.2943 (4) |
Mg2—O3xvi | 2.0589 (6) | C4—Ba1xx | 3.2943 (4) |
Mg2—O3xvii | 2.0589 (6) | C4—Ba1i | 3.2944 (4) |
| | | |
O3i—Ba1—O3ii | 137.57 (2) | O3xiv—Mg2—O3xviii | 86.80 (2) |
O3i—Ba1—O3iii | 123.67 (2) | O3xv—Mg2—O3xviii | 93.20 (2) |
O3ii—Ba1—O3iii | 92.811 (18) | O3xvi—Mg2—O3xviii | 86.80 (2) |
O3i—Ba1—O3iv | 67.01 (3) | O3xvii—Mg2—O3xviii | 180.00 (4) |
O3ii—Ba1—O3iv | 92.811 (18) | O3xiii—Mg2—Ba1xix | 98.346 (17) |
O3iii—Ba1—O3iv | 92.811 (18) | O3xiv—Mg2—Ba1xix | 81.654 (17) |
O3i—Ba1—O3v | 92.811 (18) | O3xv—Mg2—Ba1xix | 40.848 (17) |
O3ii—Ba1—O3v | 67.01 (3) | O3xvi—Mg2—Ba1xix | 139.152 (17) |
O3iii—Ba1—O3v | 137.57 (3) | O3xvii—Mg2—Ba1xix | 48.928 (18) |
O3iv—Ba1—O3v | 123.67 (2) | O3xviii—Mg2—Ba1xix | 131.072 (18) |
O3i—Ba1—O3vi | 92.811 (18) | O3xiii—Mg2—Ba1xx | 81.654 (17) |
O3ii—Ba1—O3vi | 123.67 (2) | O3xiv—Mg2—Ba1xx | 98.346 (17) |
O3iii—Ba1—O3vi | 67.01 (3) | O3xv—Mg2—Ba1xx | 139.152 (17) |
O3iv—Ba1—O3vi | 137.57 (2) | O3xvi—Mg2—Ba1xx | 40.848 (17) |
O3v—Ba1—O3vi | 92.811 (18) | O3xvii—Mg2—Ba1xx | 131.072 (18) |
O3i—Ba1—O3vii | 176.633 (14) | O3xviii—Mg2—Ba1xx | 48.928 (18) |
O3ii—Ba1—O3vii | 43.81 (2) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 57.13 (2) | O3xiii—Mg2—Ba1xxi | 48.926 (18) |
O3iv—Ba1—O3vii | 116.36 (2) | O3xiv—Mg2—Ba1xxi | 131.074 (18) |
O3v—Ba1—O3vii | 85.233 (14) | O3xv—Mg2—Ba1xxi | 98.346 (17) |
O3vi—Ba1—O3vii | 84.558 (13) | O3xvi—Mg2—Ba1xxi | 81.654 (17) |
O3i—Ba1—O3viii | 43.81 (2) | O3xvii—Mg2—Ba1xxi | 40.850 (17) |
O3ii—Ba1—O3viii | 176.633 (13) | O3xviii—Mg2—Ba1xxi | 139.150 (17) |
O3iii—Ba1—O3viii | 84.558 (13) | Ba1xix—Mg2—Ba1xxi | 77.081 (2) |
O3iv—Ba1—O3viii | 85.233 (14) | Ba1xx—Mg2—Ba1xxi | 102.919 (2) |
O3v—Ba1—O3viii | 116.36 (2) | O3xiii—Mg2—Ba1xxii | 131.074 (18) |
O3vi—Ba1—O3viii | 57.13 (2) | O3xiv—Mg2—Ba1xxii | 48.926 (18) |
O3vii—Ba1—O3viii | 135.05 (2) | O3xv—Mg2—Ba1xxii | 81.654 (17) |
O3i—Ba1—O3ix | 57.13 (2) | O3xvi—Mg2—Ba1xxii | 98.346 (17) |
O3ii—Ba1—O3ix | 85.233 (14) | O3xvii—Mg2—Ba1xxii | 139.150 (17) |
O3iii—Ba1—O3ix | 176.633 (13) | O3xviii—Mg2—Ba1xxii | 40.850 (17) |
O3iv—Ba1—O3ix | 84.558 (13) | Ba1xix—Mg2—Ba1xxii | 102.919 (2) |
O3v—Ba1—O3ix | 43.81 (2) | Ba1xx—Mg2—Ba1xxii | 77.081 (2) |
O3vi—Ba1—O3ix | 116.36 (2) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 122.30 (2) | O3xiii—Mg2—Ba1xxiii | 40.850 (17) |
O3viii—Ba1—O3ix | 97.293 (14) | O3xiv—Mg2—Ba1xxiii | 139.150 (17) |
O3i—Ba1—O3x | 116.36 (2) | O3xv—Mg2—Ba1xxiii | 48.928 (18) |
O3ii—Ba1—O3x | 84.558 (13) | O3xvi—Mg2—Ba1xxiii | 131.072 (18) |
O3iii—Ba1—O3x | 85.233 (14) | O3xvii—Mg2—Ba1xxiii | 98.348 (17) |
O3iv—Ba1—O3x | 176.633 (14) | O3xviii—Mg2—Ba1xxiii | 81.652 (17) |
O3v—Ba1—O3x | 57.13 (2) | Ba1xix—Mg2—Ba1xxiii | 77.081 (1) |
O3vi—Ba1—O3x | 43.81 (2) | Ba1xx—Mg2—Ba1xxiii | 102.919 (1) |
O3vii—Ba1—O3x | 60.27 (2) | Ba1xxi—Mg2—Ba1xxiii | 77.081 (2) |
O3viii—Ba1—O3x | 97.293 (14) | Ba1xxii—Mg2—Ba1xxiii | 102.919 (2) |
O3ix—Ba1—O3x | 97.293 (14) | O3xiii—Mg2—Ba1i | 139.150 (17) |
O3i—Ba1—O3xi | 85.233 (14) | O3xiv—Mg2—Ba1i | 40.850 (17) |
O3ii—Ba1—O3xi | 57.13 (2) | O3xv—Mg2—Ba1i | 131.072 (18) |
O3iii—Ba1—O3xi | 116.36 (2) | O3xvi—Mg2—Ba1i | 48.928 (18) |
O3iv—Ba1—O3xi | 43.81 (2) | O3xvii—Mg2—Ba1i | 81.652 (17) |
O3v—Ba1—O3xi | 84.558 (13) | O3xviii—Mg2—Ba1i | 98.348 (17) |
O3vi—Ba1—O3xi | 176.633 (13) | Ba1xix—Mg2—Ba1i | 102.919 (1) |
O3vii—Ba1—O3xi | 97.293 (14) | Ba1xx—Mg2—Ba1i | 77.081 (1) |
O3viii—Ba1—O3xi | 122.30 (2) | Ba1xxi—Mg2—Ba1i | 102.919 (2) |
O3ix—Ba1—O3xi | 60.27 (2) | Ba1xxii—Mg2—Ba1i | 77.081 (2) |
O3x—Ba1—O3xi | 135.05 (2) | Ba1xxiii—Mg2—Ba1i | 180.0 |
O3i—Ba1—O3xii | 84.558 (13) | C4xxiv—O3—Mg2xxv | 139.05 (6) |
O3ii—Ba1—O3xii | 116.36 (2) | C4xxiv—O3—Ba1i | 100.69 (4) |
O3iii—Ba1—O3xii | 43.81 (2) | Mg2xxv—O3—Ba1i | 110.49 (2) |
O3iv—Ba1—O3xii | 57.13 (2) | C4xxiv—O3—Ba1x | 87.72 (4) |
O3v—Ba1—O3xii | 176.633 (13) | Mg2xxv—O3—Ba1x | 100.89 (2) |
O3vi—Ba1—O3xii | 85.233 (14) | Ba1i—O3—Ba1x | 116.36 (2) |
O3vii—Ba1—O3xii | 97.293 (14) | O3xxvi—C4—O3xxvii | 119.923 (5) |
O3viii—Ba1—O3xii | 60.27 (2) | O3xxvi—C4—O3xxviii | 119.923 (5) |
O3ix—Ba1—O3xii | 135.05 (2) | O3xxvii—C4—O3xxviii | 119.921 (5) |
O3x—Ba1—O3xii | 122.30 (2) | O3xxvi—C4—Ba1xxii | 56.88 (3) |
O3xi—Ba1—O3xii | 97.293 (14) | O3xxvii—C4—Ba1xxii | 149.01 (6) |
O3xiii—Mg2—O3xiv | 180.00 (5) | O3xxviii—C4—Ba1xxii | 69.45 (3) |
O3xiii—Mg2—O3xv | 86.80 (2) | O3xxvi—C4—Ba1xx | 69.45 (3) |
O3xiv—Mg2—O3xv | 93.20 (2) | O3xxvii—C4—Ba1xx | 56.88 (3) |
O3xiii—Mg2—O3xvi | 93.20 (2) | O3xxviii—C4—Ba1xx | 149.01 (6) |
O3xiv—Mg2—O3xvi | 86.80 (2) | Ba1xxii—C4—Ba1xx | 99.033 (17) |
O3xv—Mg2—O3xvi | 180.00 (5) | O3xxvi—C4—Ba1i | 149.01 (6) |
O3xiii—Mg2—O3xvii | 86.80 (2) | O3xxvii—C4—Ba1i | 69.45 (3) |
O3xiv—Mg2—O3xvii | 93.20 (2) | O3xxviii—C4—Ba1i | 56.88 (3) |
O3xv—Mg2—O3xvii | 86.80 (2) | Ba1xxii—C4—Ba1i | 99.032 (17) |
O3xvi—Mg2—O3xvii | 93.20 (2) | Ba1xx—C4—Ba1i | 99.032 (17) |
O3xiii—Mg2—O3xviii | 93.20 (2) | | |
Symmetry codes: (i) −x−1/3, −y+1/3, −z+1/3; (ii) −x+y−2/3, y−1/3, z+1/6; (iii) x+1/3, x−y+2/3, z+1/6; (iv) −y+1/3, −x−1/3, z+1/6; (v) x−y+2/3, x+1/3, −z+1/3; (vi) y−1/3, −x+y−2/3, −z+1/3; (vii) −y+4/3, −x+2/3, z+1/6; (viii) x−y+2/3, x−2/3, −z+1/3; (ix) y−4/3, −x+y−2/3, −z+1/3; (x) −x+2/3, −y+4/3, −z+1/3; (xi) x−2/3, x−y+2/3, z+1/6; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) −x+y−1/3, y−2/3, z−1/6; (xiv) x−y+1/3, −y+2/3, −z+1/6; (xv) x−1/3, x−y+1/3, z−1/6; (xvi) −x+1/3, −x+y−1/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) x, y−1, z; (xxvii) −y+1, x−y+1, z; (xxviii) −x+y−1, −x, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.851 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9496 reflections |
a = 5.0135 (1) Å | θ = 1.5–45° |
c = 33.4784 (9) Å | µ = 8.26 mm−1 |
V = 728.75 (4) Å3 | T = 250 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.031 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9496 measured reflections | k = −9→10 |
697 independent reflections | l = −34→65 |
488 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.0112P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.021 | (Δ/σ)max < 0.001 |
S = 0.95 | Δρmax = 0.43 e Å−3 |
697 reflections | Δρmin = −0.60 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.00913 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00736 (7) | |
O3 | 0.11588 (17) | 0.82345 (17) | 0.12923 (2) | 0.01653 (13) | |
C4 | 0.0000 | 0.0000 | 0.13039 (3) | 0.00794 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00793 (2) | 0.00793 (2) | 0.01153 (3) | 0.00396 (1) | 0.000 | 0.000 |
Mg2 | 0.00632 (10) | 0.00632 (10) | 0.00942 (17) | 0.00316 (5) | 0.000 | 0.000 |
O3 | 0.0219 (4) | 0.0177 (3) | 0.0185 (2) | 0.0163 (3) | −0.0070 (2) | −0.0041 (2) |
C4 | 0.00766 (17) | 0.00766 (17) | 0.0085 (3) | 0.00383 (9) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8171 (7) | Mg2—O3xviii | 2.0578 (6) |
Ba1—O3ii | 2.8171 (7) | Mg2—Ba1xix | 4.0202 (1) |
Ba1—O3iii | 2.8172 (7) | Mg2—Ba1xx | 4.0202 (1) |
Ba1—O3iv | 2.8172 (7) | Mg2—Ba1xxi | 4.0202 (1) |
Ba1—O3v | 2.8172 (7) | Mg2—Ba1xxii | 4.0202 (1) |
Ba1—O3vi | 2.8172 (7) | Mg2—Ba1xxiii | 4.0202 (1) |
Ba1—O3vii | 3.0759 (8) | Mg2—Ba1iii | 4.0202 (1) |
Ba1—O3viii | 3.0759 (8) | O3—C4xxiv | 1.2793 (6) |
Ba1—O3ix | 3.0759 (8) | O3—Mg2xxv | 2.0578 (6) |
Ba1—O3x | 3.0759 (8) | O3—Ba1iii | 2.8172 (7) |
Ba1—O3xi | 3.0759 (8) | O3—Ba1x | 3.0759 (8) |
Ba1—O3xii | 3.0759 (8) | C4—O3xxvi | 1.2793 (6) |
Mg2—O3xiii | 2.0577 (6) | C4—O3xxvii | 1.2793 (6) |
Mg2—O3xiv | 2.0577 (6) | C4—O3xxviii | 1.2793 (6) |
Mg2—O3xv | 2.0577 (6) | C4—Ba1xxii | 3.2955 (4) |
Mg2—O3xvi | 2.0577 (6) | C4—Ba1xx | 3.2955 (4) |
Mg2—O3xvii | 2.0578 (6) | C4—Ba1iii | 3.2955 (4) |
| | | |
O3i—Ba1—O3ii | 123.60 (2) | O3xiv—Mg2—O3xviii | 86.76 (3) |
O3i—Ba1—O3iii | 137.39 (3) | O3xv—Mg2—O3xviii | 93.24 (3) |
O3ii—Ba1—O3iii | 93.09 (2) | O3xvi—Mg2—O3xviii | 86.76 (3) |
O3i—Ba1—O3iv | 93.09 (2) | O3xvii—Mg2—O3xviii | 180.00 (4) |
O3ii—Ba1—O3iv | 137.39 (3) | O3xiii—Mg2—Ba1xix | 98.387 (18) |
O3iii—Ba1—O3iv | 66.60 (3) | O3xiv—Mg2—Ba1xix | 81.613 (18) |
O3i—Ba1—O3v | 93.09 (2) | O3xv—Mg2—Ba1xix | 41.14 (2) |
O3ii—Ba1—O3v | 66.60 (3) | O3xvi—Mg2—Ba1xix | 138.86 (2) |
O3iii—Ba1—O3v | 123.60 (2) | O3xvii—Mg2—Ba1xix | 48.63 (2) |
O3iv—Ba1—O3v | 93.09 (2) | O3xviii—Mg2—Ba1xix | 131.37 (2) |
O3i—Ba1—O3vi | 66.60 (3) | O3xiii—Mg2—Ba1xx | 81.613 (18) |
O3ii—Ba1—O3vi | 93.09 (2) | O3xiv—Mg2—Ba1xx | 98.387 (18) |
O3iii—Ba1—O3vi | 93.09 (2) | O3xv—Mg2—Ba1xx | 138.86 (2) |
O3iv—Ba1—O3vi | 123.60 (2) | O3xvi—Mg2—Ba1xx | 41.14 (2) |
O3v—Ba1—O3vi | 137.39 (3) | O3xvii—Mg2—Ba1xx | 131.37 (2) |
O3i—Ba1—O3vii | 176.888 (16) | O3xviii—Mg2—Ba1xx | 48.63 (2) |
O3ii—Ba1—O3vii | 57.13 (2) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.88 (2) | O3xiii—Mg2—Ba1xxi | 48.63 (2) |
O3iv—Ba1—O3vii | 85.108 (15) | O3xiv—Mg2—Ba1xxi | 131.37 (2) |
O3v—Ba1—O3vii | 84.487 (14) | O3xv—Mg2—Ba1xxi | 98.387 (18) |
O3vi—Ba1—O3vii | 116.52 (2) | O3xvi—Mg2—Ba1xxi | 81.613 (18) |
O3i—Ba1—O3viii | 57.13 (2) | O3xvii—Mg2—Ba1xxi | 41.15 (2) |
O3ii—Ba1—O3viii | 176.888 (16) | O3xviii—Mg2—Ba1xxi | 138.85 (2) |
O3iii—Ba1—O3viii | 85.108 (15) | Ba1xix—Mg2—Ba1xxi | 77.150 (1) |
O3iv—Ba1—O3viii | 43.88 (2) | Ba1xx—Mg2—Ba1xxi | 102.850 (2) |
O3v—Ba1—O3viii | 116.52 (2) | O3xiii—Mg2—Ba1xxii | 131.37 (2) |
O3vi—Ba1—O3viii | 84.487 (14) | O3xiv—Mg2—Ba1xxii | 48.63 (2) |
O3vii—Ba1—O3viii | 122.34 (2) | O3xv—Mg2—Ba1xxii | 81.613 (18) |
O3i—Ba1—O3ix | 43.88 (2) | O3xvi—Mg2—Ba1xxii | 98.387 (18) |
O3ii—Ba1—O3ix | 84.486 (14) | O3xvii—Mg2—Ba1xxii | 138.85 (2) |
O3iii—Ba1—O3ix | 176.888 (17) | O3xviii—Mg2—Ba1xxii | 41.15 (2) |
O3iv—Ba1—O3ix | 116.52 (2) | Ba1xix—Mg2—Ba1xxii | 102.850 (2) |
O3v—Ba1—O3ix | 57.12 (2) | Ba1xx—Mg2—Ba1xxii | 77.150 (1) |
O3vi—Ba1—O3ix | 85.108 (15) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 135.06 (2) | O3xiii—Mg2—Ba1xxiii | 41.15 (2) |
O3viii—Ba1—O3ix | 97.226 (16) | O3xiv—Mg2—Ba1xxiii | 138.85 (2) |
O3i—Ba1—O3x | 84.486 (14) | O3xv—Mg2—Ba1xxiii | 48.63 (2) |
O3ii—Ba1—O3x | 43.88 (2) | O3xvi—Mg2—Ba1xxiii | 131.37 (2) |
O3iii—Ba1—O3x | 116.52 (2) | O3xvii—Mg2—Ba1xxiii | 98.387 (18) |
O3iv—Ba1—O3x | 176.888 (17) | O3xviii—Mg2—Ba1xxiii | 81.613 (18) |
O3v—Ba1—O3x | 85.108 (15) | Ba1xix—Mg2—Ba1xxiii | 77.149 (1) |
O3vi—Ba1—O3x | 57.12 (2) | Ba1xx—Mg2—Ba1xxiii | 102.851 (1) |
O3vii—Ba1—O3x | 97.226 (16) | Ba1xxi—Mg2—Ba1xxiii | 77.149 (1) |
O3viii—Ba1—O3x | 135.06 (2) | Ba1xxii—Mg2—Ba1xxiii | 102.851 (2) |
O3ix—Ba1—O3x | 60.37 (3) | O3xiii—Mg2—Ba1iii | 138.85 (2) |
O3i—Ba1—O3xi | 85.108 (15) | O3xiv—Mg2—Ba1iii | 41.15 (2) |
O3ii—Ba1—O3xi | 116.52 (2) | O3xv—Mg2—Ba1iii | 131.37 (2) |
O3iii—Ba1—O3xi | 57.12 (2) | O3xvi—Mg2—Ba1iii | 48.63 (2) |
O3iv—Ba1—O3xi | 84.487 (14) | O3xvii—Mg2—Ba1iii | 81.613 (18) |
O3v—Ba1—O3xi | 176.888 (16) | O3xviii—Mg2—Ba1iii | 98.387 (18) |
O3vi—Ba1—O3xi | 43.88 (2) | Ba1xix—Mg2—Ba1iii | 102.851 (1) |
O3vii—Ba1—O3xi | 97.226 (16) | Ba1xx—Mg2—Ba1iii | 77.149 (1) |
O3viii—Ba1—O3xi | 60.37 (2) | Ba1xxi—Mg2—Ba1iii | 102.851 (2) |
O3ix—Ba1—O3xi | 122.34 (2) | Ba1xxii—Mg2—Ba1iii | 77.149 (1) |
O3x—Ba1—O3xi | 97.226 (16) | Ba1xxiii—Mg2—Ba1iii | 180.0 |
O3i—Ba1—O3xii | 116.52 (2) | C4xxiv—O3—Mg2xxv | 139.14 (6) |
O3ii—Ba1—O3xii | 85.108 (15) | C4xxiv—O3—Ba1iii | 100.29 (4) |
O3iii—Ba1—O3xii | 84.487 (14) | Mg2xxv—O3—Ba1iii | 110.13 (3) |
O3iv—Ba1—O3xii | 57.12 (2) | C4xxiv—O3—Ba1x | 88.27 (4) |
O3v—Ba1—O3xii | 43.88 (2) | Mg2xxv—O3—Ba1x | 101.23 (3) |
O3vi—Ba1—O3xii | 176.888 (16) | Ba1iii—O3—Ba1x | 116.52 (2) |
O3vii—Ba1—O3xii | 60.37 (2) | O3xxvi—C4—O3xxvii | 119.908 (6) |
O3viii—Ba1—O3xii | 97.226 (16) | O3xxvi—C4—O3xxviii | 119.908 (6) |
O3ix—Ba1—O3xii | 97.226 (16) | O3xxvii—C4—O3xxviii | 119.908 (5) |
O3x—Ba1—O3xii | 122.34 (2) | O3xxvi—C4—Ba1xxii | 149.00 (6) |
O3xi—Ba1—O3xii | 135.06 (2) | O3xxvii—C4—Ba1xxii | 68.90 (4) |
O3xiii—Mg2—O3xiv | 180.00 (3) | O3xxviii—C4—Ba1xxii | 57.26 (4) |
O3xiii—Mg2—O3xv | 86.76 (3) | O3xxvi—C4—Ba1xx | 57.26 (4) |
O3xiv—Mg2—O3xv | 93.24 (3) | O3xxvii—C4—Ba1xx | 149.00 (6) |
O3xiii—Mg2—O3xvi | 93.24 (3) | O3xxviii—C4—Ba1xx | 68.90 (4) |
O3xiv—Mg2—O3xvi | 86.76 (3) | Ba1xxii—C4—Ba1xx | 99.046 (17) |
O3xv—Mg2—O3xvi | 180.00 (4) | O3xxvi—C4—Ba1iii | 68.90 (4) |
O3xiii—Mg2—O3xvii | 86.76 (3) | O3xxvii—C4—Ba1iii | 57.26 (4) |
O3xiv—Mg2—O3xvii | 93.24 (3) | O3xxviii—C4—Ba1iii | 149.00 (6) |
O3xv—Mg2—O3xvii | 86.76 (3) | Ba1xxii—C4—Ba1iii | 99.045 (17) |
O3xvi—Mg2—O3xvii | 93.24 (3) | Ba1xx—C4—Ba1iii | 99.045 (17) |
O3xiii—Mg2—O3xviii | 93.24 (3) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) −x+y−1/3, y−2/3, z−1/6; (xiv) x−y+1/3, −y+2/3, −z+1/6; (xv) x−1/3, x−y+1/3, z−1/6; (xvi) −x+1/3, −x+y−1/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −y+1, x−y+1, z; (xxvii) −x+y−1, −x, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.845 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9450 reflections |
a = 5.0161 (1) Å | θ = 1.5–40° |
c = 33.4952 (8) Å | µ = 8.25 mm−1 |
V = 729.87 (3) Å3 | T = 280 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.029 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9450 measured reflections | k = −9→10 |
699 independent reflections | l = −36→66 |
507 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.0127P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.023 | (Δ/σ)max < 0.001 |
S = 1.03 | Δρmax = 0.53 e Å−3 |
699 reflections | Δρmin = −0.40 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.00992 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00804 (7) | |
O3 | 0.11770 (16) | 0.82531 (16) | 0.12921 (2) | 0.01808 (12) | |
C4 | 0.0000 | 0.0000 | 0.13039 (3) | 0.00870 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00867 (2) | 0.00867 (2) | 0.01241 (3) | 0.00434 (1) | 0.000 | 0.000 |
Mg2 | 0.00690 (11) | 0.00690 (11) | 0.01031 (17) | 0.00345 (5) | 0.000 | 0.000 |
O3 | 0.0236 (3) | 0.0198 (3) | 0.0202 (2) | 0.0179 (3) | −0.0075 (2) | −0.0043 (2) |
C4 | 0.00849 (17) | 0.00849 (17) | 0.0091 (3) | 0.00424 (9) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8261 (7) | Mg2—O3xviii | 2.0586 (6) |
Ba1—O3ii | 2.8261 (7) | Mg2—Ba1xix | 4.0223 (1) |
Ba1—O3iii | 2.8261 (7) | Mg2—Ba1xx | 4.0223 (1) |
Ba1—O3iv | 2.8261 (7) | Mg2—Ba1xxi | 4.0223 (1) |
Ba1—O3v | 2.8261 (7) | Mg2—Ba1xxii | 4.0223 (1) |
Ba1—O3vi | 2.8261 (7) | Mg2—Ba1xxiii | 4.0223 (1) |
Ba1—O3vii | 3.0693 (7) | Mg2—Ba1iii | 4.0223 (1) |
Ba1—O3viii | 3.0693 (7) | O3—C4xxiv | 1.2788 (6) |
Ba1—O3ix | 3.0693 (8) | O3—Mg2xxv | 2.0585 (6) |
Ba1—O3x | 3.0693 (8) | O3—Ba1iii | 2.8261 (7) |
Ba1—O3xi | 3.0693 (7) | O3—Ba1x | 3.0693 (7) |
Ba1—O3xii | 3.0693 (7) | C4—O3xxvi | 1.2788 (6) |
Mg2—O3xiii | 2.0586 (6) | C4—O3xxvii | 1.2788 (6) |
Mg2—O3xiv | 2.0586 (6) | C4—O3xxviii | 1.2788 (6) |
Mg2—O3xv | 2.0586 (6) | C4—Ba1xxii | 3.2971 (4) |
Mg2—O3xvi | 2.0586 (6) | C4—Ba1xx | 3.2971 (4) |
Mg2—O3xvii | 2.0586 (6) | C4—Ba1iii | 3.2971 (4) |
| | | |
O3i—Ba1—O3ii | 123.55 (3) | O3xiv—Mg2—O3xviii | 86.73 (3) |
O3i—Ba1—O3iii | 137.32 (3) | O3xv—Mg2—O3xviii | 93.27 (3) |
O3ii—Ba1—O3iii | 93.24 (2) | O3xvi—Mg2—O3xviii | 86.73 (3) |
O3i—Ba1—O3iv | 93.24 (2) | O3xvii—Mg2—O3xviii | 180.00 (4) |
O3ii—Ba1—O3iv | 137.32 (3) | O3xiii—Mg2—Ba1xix | 98.382 (19) |
O3iii—Ba1—O3iv | 66.37 (3) | O3xiv—Mg2—Ba1xix | 81.618 (19) |
O3i—Ba1—O3v | 93.24 (2) | O3xv—Mg2—Ba1xix | 41.363 (19) |
O3ii—Ba1—O3v | 66.37 (3) | O3xvi—Mg2—Ba1xix | 138.637 (19) |
O3iii—Ba1—O3v | 123.55 (2) | O3xvii—Mg2—Ba1xix | 48.40 (2) |
O3iv—Ba1—O3v | 93.24 (2) | O3xviii—Mg2—Ba1xix | 131.60 (2) |
O3i—Ba1—O3vi | 66.37 (3) | O3xiii—Mg2—Ba1xx | 81.618 (19) |
O3ii—Ba1—O3vi | 93.24 (2) | O3xiv—Mg2—Ba1xx | 98.382 (19) |
O3iii—Ba1—O3vi | 93.24 (2) | O3xv—Mg2—Ba1xx | 138.637 (19) |
O3iv—Ba1—O3vi | 123.55 (2) | O3xvi—Mg2—Ba1xx | 41.363 (19) |
O3v—Ba1—O3vi | 137.32 (3) | O3xvii—Mg2—Ba1xx | 131.60 (2) |
O3i—Ba1—O3vii | 177.078 (15) | O3xviii—Mg2—Ba1xx | 48.40 (2) |
O3ii—Ba1—O3vii | 57.13 (2) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.87 (2) | O3xiii—Mg2—Ba1xxi | 48.40 (2) |
O3iv—Ba1—O3vii | 85.069 (15) | O3xiv—Mg2—Ba1xxi | 131.60 (2) |
O3v—Ba1—O3vii | 84.485 (15) | O3xv—Mg2—Ba1xxi | 98.382 (19) |
O3vi—Ba1—O3vii | 116.55 (2) | O3xvi—Mg2—Ba1xxi | 81.618 (19) |
O3i—Ba1—O3viii | 57.13 (2) | O3xvii—Mg2—Ba1xxi | 41.364 (19) |
O3ii—Ba1—O3viii | 177.078 (15) | O3xviii—Mg2—Ba1xxi | 138.636 (19) |
O3iii—Ba1—O3viii | 85.069 (15) | Ba1xix—Mg2—Ba1xxi | 77.150 (1) |
O3iv—Ba1—O3viii | 43.87 (2) | Ba1xx—Mg2—Ba1xxi | 102.850 (1) |
O3v—Ba1—O3viii | 116.55 (2) | O3xiii—Mg2—Ba1xxii | 131.60 (2) |
O3vi—Ba1—O3viii | 84.485 (15) | O3xiv—Mg2—Ba1xxii | 48.40 (2) |
O3vii—Ba1—O3viii | 122.36 (2) | O3xv—Mg2—Ba1xxii | 81.618 (19) |
O3i—Ba1—O3ix | 43.87 (2) | O3xvi—Mg2—Ba1xxii | 98.382 (19) |
O3ii—Ba1—O3ix | 84.485 (15) | O3xvii—Mg2—Ba1xxii | 138.636 (19) |
O3iii—Ba1—O3ix | 177.078 (16) | O3xviii—Mg2—Ba1xxii | 41.364 (19) |
O3iv—Ba1—O3ix | 116.55 (2) | Ba1xix—Mg2—Ba1xxii | 102.850 (1) |
O3v—Ba1—O3ix | 57.13 (2) | Ba1xx—Mg2—Ba1xxii | 77.150 (1) |
O3vi—Ba1—O3ix | 85.070 (15) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 135.13 (2) | O3xiii—Mg2—Ba1xxiii | 41.364 (19) |
O3viii—Ba1—O3ix | 97.125 (16) | O3xiv—Mg2—Ba1xxiii | 138.636 (19) |
O3i—Ba1—O3x | 84.485 (15) | O3xv—Mg2—Ba1xxiii | 48.40 (2) |
O3ii—Ba1—O3x | 43.87 (2) | O3xvi—Mg2—Ba1xxiii | 131.60 (2) |
O3iii—Ba1—O3x | 116.55 (2) | O3xvii—Mg2—Ba1xxiii | 98.383 (19) |
O3iv—Ba1—O3x | 177.078 (16) | O3xviii—Mg2—Ba1xxiii | 81.617 (19) |
O3v—Ba1—O3x | 85.070 (15) | Ba1xix—Mg2—Ba1xxiii | 77.150 (1) |
O3vi—Ba1—O3x | 57.13 (2) | Ba1xx—Mg2—Ba1xxiii | 102.850 (2) |
O3vii—Ba1—O3x | 97.125 (16) | Ba1xxi—Mg2—Ba1xxiii | 77.150 (1) |
O3viii—Ba1—O3x | 135.13 (2) | Ba1xxii—Mg2—Ba1xxiii | 102.850 (1) |
O3ix—Ba1—O3x | 60.53 (3) | O3xiii—Mg2—Ba1iii | 138.636 (19) |
O3i—Ba1—O3xi | 85.070 (15) | O3xiv—Mg2—Ba1iii | 41.364 (19) |
O3ii—Ba1—O3xi | 116.55 (2) | O3xv—Mg2—Ba1iii | 131.60 (2) |
O3iii—Ba1—O3xi | 57.13 (2) | O3xvi—Mg2—Ba1iii | 48.40 (2) |
O3iv—Ba1—O3xi | 84.486 (15) | O3xvii—Mg2—Ba1iii | 81.617 (19) |
O3v—Ba1—O3xi | 177.078 (15) | O3xviii—Mg2—Ba1iii | 98.383 (19) |
O3vi—Ba1—O3xi | 43.87 (2) | Ba1xix—Mg2—Ba1iii | 102.850 (2) |
O3vii—Ba1—O3xi | 97.125 (16) | Ba1xx—Mg2—Ba1iii | 77.150 (1) |
O3viii—Ba1—O3xi | 60.53 (3) | Ba1xxi—Mg2—Ba1iii | 102.850 (1) |
O3ix—Ba1—O3xi | 122.36 (2) | Ba1xxii—Mg2—Ba1iii | 77.150 (1) |
O3x—Ba1—O3xi | 97.125 (16) | Ba1xxiii—Mg2—Ba1iii | 180.0 |
O3i—Ba1—O3xii | 116.55 (2) | C4xxiv—O3—Mg2xxv | 139.29 (6) |
O3ii—Ba1—O3xii | 85.070 (15) | C4xxiv—O3—Ba1iii | 99.95 (4) |
O3iii—Ba1—O3xii | 84.486 (15) | Mg2xxv—O3—Ba1iii | 109.86 (3) |
O3iv—Ba1—O3xii | 57.13 (2) | C4xxiv—O3—Ba1x | 88.65 (4) |
O3v—Ba1—O3xii | 43.87 (2) | Mg2xxv—O3—Ba1x | 101.50 (3) |
O3vi—Ba1—O3xii | 177.078 (15) | Ba1iii—O3—Ba1x | 116.55 (2) |
O3vii—Ba1—O3xii | 60.53 (3) | O3xxvi—C4—O3xxvii | 119.906 (6) |
O3viii—Ba1—O3xii | 97.125 (16) | O3xxvi—C4—O3xxviii | 119.906 (6) |
O3ix—Ba1—O3xii | 97.125 (16) | O3xxvii—C4—O3xxviii | 119.906 (6) |
O3x—Ba1—O3xii | 122.36 (2) | O3xxvi—C4—Ba1xxii | 149.06 (6) |
O3xi—Ba1—O3xii | 135.13 (2) | O3xxvii—C4—Ba1xxii | 68.54 (4) |
O3xiii—Mg2—O3xiv | 180.00 (7) | O3xxviii—C4—Ba1xxii | 57.59 (4) |
O3xiii—Mg2—O3xv | 86.73 (3) | O3xxvi—C4—Ba1xx | 57.59 (4) |
O3xiv—Mg2—O3xv | 93.27 (3) | O3xxvii—C4—Ba1xx | 149.06 (6) |
O3xiii—Mg2—O3xvi | 93.27 (3) | O3xxviii—C4—Ba1xx | 68.54 (4) |
O3xiv—Mg2—O3xvi | 86.73 (3) | Ba1xxii—C4—Ba1xx | 99.049 (18) |
O3xv—Mg2—O3xvi | 180.00 (5) | O3xxvi—C4—Ba1iii | 68.54 (4) |
O3xiii—Mg2—O3xvii | 86.73 (3) | O3xxvii—C4—Ba1iii | 57.59 (4) |
O3xiv—Mg2—O3xvii | 93.27 (3) | O3xxviii—C4—Ba1iii | 149.06 (6) |
O3xv—Mg2—O3xvii | 86.73 (3) | Ba1xxii—C4—Ba1iii | 99.048 (18) |
O3xvi—Mg2—O3xvii | 93.27 (3) | Ba1xx—C4—Ba1iii | 99.048 (18) |
O3xiii—Mg2—O3xviii | 93.27 (3) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) −x+y−1/3, y−2/3, z−1/6; (xiv) x−y+1/3, −y+2/3, −z+1/6; (xv) x−1/3, x−y+1/3, z−1/6; (xvi) −x+1/3, −x+y−1/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −y+1, x−y+1, z; (xxvii) −x+y−1, −x, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.843 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9325 reflections |
a = 5.0160 (1) Å | θ = 1.5–45° |
c = 33.5170 (13) Å | µ = 8.24 mm−1 |
V = 730.32 (4) Å3 | T = 299 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.031 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.5°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9325 measured reflections | k = −9→10 |
698 independent reflections | l = −35→66 |
490 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.0135P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.023 | (Δ/σ)max < 0.001 |
S = 0.95 | Δρmax = 0.54 e Å−3 |
698 reflections | Δρmin = −0.52 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.01061 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00849 (7) | |
O3 | 0.11931 (18) | 0.82676 (17) | 0.12918 (2) | 0.01925 (13) | |
C4 | 0.0000 | 0.0000 | 0.13035 (3) | 0.00915 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00913 (2) | 0.00913 (2) | 0.01358 (3) | 0.00456 (1) | 0.000 | 0.000 |
Mg2 | 0.00708 (11) | 0.00708 (11) | 0.01131 (17) | 0.00354 (5) | 0.000 | 0.000 |
O3 | 0.0253 (4) | 0.0211 (3) | 0.0214 (2) | 0.0192 (3) | −0.0077 (3) | −0.0044 (2) |
C4 | 0.00867 (17) | 0.00867 (17) | 0.0101 (3) | 0.00434 (9) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8324 (7) | Mg2—O3xviii | 2.0586 (6) |
Ba1—O3ii | 2.8324 (7) | Mg2—Ba1xix | 4.0235 (1) |
Ba1—O3iii | 2.8324 (8) | Mg2—Ba1xx | 4.0235 (1) |
Ba1—O3iv | 2.8324 (8) | Mg2—Ba1xxi | 4.0235 (1) |
Ba1—O3v | 2.8324 (7) | Mg2—Ba1xxii | 4.0235 (1) |
Ba1—O3vi | 2.8324 (7) | Mg2—Ba1xxiii | 4.0235 (1) |
Ba1—O3vii | 3.0625 (8) | Mg2—Ba1iii | 4.0235 (1) |
Ba1—O3viii | 3.0625 (8) | O3—C4xxiv | 1.2786 (6) |
Ba1—O3ix | 3.0626 (8) | O3—Mg2xxv | 2.0586 (6) |
Ba1—O3x | 3.0626 (8) | O3—Ba1iii | 2.8323 (7) |
Ba1—O3xi | 3.0626 (8) | O3—Ba1x | 3.0625 (8) |
Ba1—O3xii | 3.0626 (8) | C4—O3xxvi | 1.2786 (6) |
Mg2—O3xiii | 2.0586 (6) | C4—O3xxvii | 1.2786 (6) |
Mg2—O3xiv | 2.0586 (6) | C4—O3xxviii | 1.2786 (6) |
Mg2—O3xv | 2.0586 (6) | C4—Ba1xxii | 3.2969 (4) |
Mg2—O3xvi | 2.0586 (6) | C4—Ba1xx | 3.2969 (4) |
Mg2—O3xvii | 2.0586 (6) | C4—Ba1iii | 3.2970 (4) |
| | | |
O3i—Ba1—O3ii | 123.54 (3) | O3xiv—Mg2—O3xviii | 86.64 (3) |
O3i—Ba1—O3iii | 137.22 (3) | O3xv—Mg2—O3xviii | 93.36 (3) |
O3ii—Ba1—O3iii | 93.36 (2) | O3xvi—Mg2—O3xviii | 86.64 (3) |
O3i—Ba1—O3iv | 93.36 (2) | O3xvii—Mg2—O3xviii | 180.00 (4) |
O3ii—Ba1—O3iv | 137.22 (3) | O3xiii—Mg2—Ba1xix | 98.311 (19) |
O3iii—Ba1—O3iv | 66.20 (3) | O3xiv—Mg2—Ba1xix | 81.689 (19) |
O3i—Ba1—O3v | 93.36 (2) | O3xv—Mg2—Ba1xix | 41.52 (2) |
O3ii—Ba1—O3v | 66.20 (3) | O3xvi—Mg2—Ba1xix | 138.48 (2) |
O3iii—Ba1—O3v | 123.54 (3) | O3xvii—Mg2—Ba1xix | 48.18 (2) |
O3iv—Ba1—O3v | 93.36 (2) | O3xviii—Mg2—Ba1xix | 131.82 (2) |
O3i—Ba1—O3vi | 66.20 (3) | O3xiii—Mg2—Ba1xx | 81.689 (19) |
O3ii—Ba1—O3vi | 93.36 (2) | O3xiv—Mg2—Ba1xx | 98.311 (19) |
O3iii—Ba1—O3vi | 93.36 (2) | O3xv—Mg2—Ba1xx | 138.48 (2) |
O3iv—Ba1—O3vi | 123.54 (3) | O3xvi—Mg2—Ba1xx | 41.52 (2) |
O3v—Ba1—O3vi | 137.22 (3) | O3xvii—Mg2—Ba1xx | 131.82 (2) |
O3i—Ba1—O3vii | 177.235 (16) | O3xviii—Mg2—Ba1xx | 48.18 (2) |
O3ii—Ba1—O3vii | 57.10 (2) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.89 (2) | O3xiii—Mg2—Ba1xxi | 48.18 (2) |
O3iv—Ba1—O3vii | 85.046 (15) | O3xiv—Mg2—Ba1xxi | 131.82 (2) |
O3v—Ba1—O3vii | 84.496 (15) | O3xv—Mg2—Ba1xxi | 98.311 (19) |
O3vi—Ba1—O3vii | 116.57 (2) | O3xvi—Mg2—Ba1xxi | 81.689 (19) |
O3i—Ba1—O3viii | 57.10 (2) | O3xvii—Mg2—Ba1xxi | 41.52 (2) |
O3ii—Ba1—O3viii | 177.235 (16) | O3xviii—Mg2—Ba1xxi | 138.48 (2) |
O3iii—Ba1—O3viii | 85.046 (15) | Ba1xix—Mg2—Ba1xxi | 77.121 (2) |
O3iv—Ba1—O3viii | 43.89 (2) | Ba1xx—Mg2—Ba1xxi | 102.879 (2) |
O3v—Ba1—O3viii | 116.57 (2) | O3xiii—Mg2—Ba1xxii | 131.82 (2) |
O3vi—Ba1—O3viii | 84.496 (15) | O3xiv—Mg2—Ba1xxii | 48.18 (2) |
O3vii—Ba1—O3viii | 122.41 (2) | O3xv—Mg2—Ba1xxii | 81.689 (19) |
O3i—Ba1—O3ix | 43.89 (2) | O3xvi—Mg2—Ba1xxii | 98.311 (19) |
O3ii—Ba1—O3ix | 84.495 (15) | O3xvii—Mg2—Ba1xxii | 138.48 (2) |
O3iii—Ba1—O3ix | 177.235 (17) | O3xviii—Mg2—Ba1xxii | 41.52 (2) |
O3iv—Ba1—O3ix | 116.57 (2) | Ba1xix—Mg2—Ba1xxii | 102.879 (2) |
O3v—Ba1—O3ix | 57.10 (2) | Ba1xx—Mg2—Ba1xxii | 77.121 (2) |
O3vi—Ba1—O3ix | 85.047 (16) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 135.15 (2) | O3xiii—Mg2—Ba1xxiii | 41.52 (2) |
O3viii—Ba1—O3ix | 97.031 (17) | O3xiv—Mg2—Ba1xxiii | 138.48 (2) |
O3i—Ba1—O3x | 84.495 (15) | O3xv—Mg2—Ba1xxiii | 48.18 (2) |
O3ii—Ba1—O3x | 43.89 (2) | O3xvi—Mg2—Ba1xxiii | 131.82 (2) |
O3iii—Ba1—O3x | 116.57 (2) | O3xvii—Mg2—Ba1xxiii | 98.312 (19) |
O3iv—Ba1—O3x | 177.235 (17) | O3xviii—Mg2—Ba1xxiii | 81.688 (19) |
O3v—Ba1—O3x | 85.047 (16) | Ba1xix—Mg2—Ba1xxiii | 77.121 (2) |
O3vi—Ba1—O3x | 57.10 (2) | Ba1xx—Mg2—Ba1xxiii | 102.879 (2) |
O3vii—Ba1—O3x | 97.031 (17) | Ba1xxi—Mg2—Ba1xxiii | 77.121 (2) |
O3viii—Ba1—O3x | 135.15 (2) | Ba1xxii—Mg2—Ba1xxiii | 102.879 (2) |
O3ix—Ba1—O3x | 60.67 (3) | O3xiii—Mg2—Ba1iii | 138.48 (2) |
O3i—Ba1—O3xi | 85.046 (15) | O3xiv—Mg2—Ba1iii | 41.52 (2) |
O3ii—Ba1—O3xi | 116.57 (2) | O3xv—Mg2—Ba1iii | 131.82 (2) |
O3iii—Ba1—O3xi | 57.10 (2) | O3xvi—Mg2—Ba1iii | 48.18 (2) |
O3iv—Ba1—O3xi | 84.496 (15) | O3xvii—Mg2—Ba1iii | 81.688 (19) |
O3v—Ba1—O3xi | 177.235 (16) | O3xviii—Mg2—Ba1iii | 98.312 (19) |
O3vi—Ba1—O3xi | 43.89 (2) | Ba1xix—Mg2—Ba1iii | 102.879 (2) |
O3vii—Ba1—O3xi | 97.031 (17) | Ba1xx—Mg2—Ba1iii | 77.121 (2) |
O3viii—Ba1—O3xi | 60.67 (3) | Ba1xxi—Mg2—Ba1iii | 102.879 (2) |
O3ix—Ba1—O3xi | 122.41 (2) | Ba1xxii—Mg2—Ba1iii | 77.121 (2) |
O3x—Ba1—O3xi | 97.031 (17) | Ba1xxiii—Mg2—Ba1iii | 180.0 |
O3i—Ba1—O3xii | 116.57 (2) | C4xxiv—O3—Mg2xxv | 139.37 (6) |
O3ii—Ba1—O3xii | 85.046 (15) | C4xxiv—O3—Ba1iii | 99.64 (4) |
O3iii—Ba1—O3xii | 84.496 (15) | Mg2xxv—O3—Ba1iii | 109.68 (3) |
O3iv—Ba1—O3xii | 57.10 (2) | C4xxiv—O3—Ba1x | 88.94 (4) |
O3v—Ba1—O3xii | 43.89 (2) | Mg2xxv—O3—Ba1x | 101.76 (3) |
O3vi—Ba1—O3xii | 177.235 (16) | Ba1iii—O3—Ba1x | 116.57 (2) |
O3vii—Ba1—O3xii | 60.67 (3) | O3xxvi—C4—O3xxvii | 119.907 (6) |
O3viii—Ba1—O3xii | 97.031 (17) | O3xxvi—C4—O3xxviii | 119.907 (6) |
O3ix—Ba1—O3xii | 97.031 (17) | O3xxvii—C4—O3xxviii | 119.907 (6) |
O3x—Ba1—O3xii | 122.41 (2) | O3xxvi—C4—Ba1xxii | 149.14 (6) |
O3xi—Ba1—O3xii | 135.15 (2) | O3xxvii—C4—Ba1xxii | 68.24 (4) |
O3xiii—Mg2—O3xiv | 180.00 (6) | O3xxviii—C4—Ba1xxii | 57.88 (4) |
O3xiii—Mg2—O3xv | 86.64 (3) | O3xxvi—C4—Ba1xx | 57.88 (4) |
O3xiv—Mg2—O3xv | 93.36 (3) | O3xxvii—C4—Ba1xx | 149.14 (6) |
O3xiii—Mg2—O3xvi | 93.36 (3) | O3xxviii—C4—Ba1xx | 68.24 (4) |
O3xiv—Mg2—O3xvi | 86.64 (3) | Ba1xxii—C4—Ba1xx | 99.053 (18) |
O3xv—Mg2—O3xvi | 180.00 (6) | O3xxvi—C4—Ba1iii | 68.24 (4) |
O3xiii—Mg2—O3xvii | 86.64 (3) | O3xxvii—C4—Ba1iii | 57.88 (4) |
O3xiv—Mg2—O3xvii | 93.36 (3) | O3xxviii—C4—Ba1iii | 149.14 (6) |
O3xv—Mg2—O3xvii | 86.64 (3) | Ba1xxii—C4—Ba1iii | 99.052 (18) |
O3xvi—Mg2—O3xvii | 93.36 (3) | Ba1xx—C4—Ba1iii | 99.052 (18) |
O3xiii—Mg2—O3xviii | 93.36 (3) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) −x+y−1/3, y−2/3, z−1/6; (xiv) x−y+1/3, −y+2/3, −z+1/6; (xv) x−1/3, x−y+1/3, z−1/6; (xvi) −x+1/3, −x+y−1/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −y+1, x−y+1, z; (xxvii) −x+y−1, −x, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.841 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9499 reflections |
a = 5.0180 (1) Å | θ = 1.5–45° |
c = 33.5012 (8) Å | µ = 8.24 mm−1 |
V = 730.55 (3) Å3 | T = 320 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.030 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9499 measured reflections | k = −9→10 |
701 independent reflections | l = −36→66 |
484 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.0134P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.023 | (Δ/σ)max < 0.001 |
S = 0.97 | Δρmax = 0.51 e Å−3 |
701 reflections | Δρmin = −0.42 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.01119 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00893 (7) | |
O3 | 0.1219 (2) | 0.82952 (19) | 0.12915 (2) | 0.02110 (14) | |
C4 | 0.0000 | 0.0000 | 0.13038 (3) | 0.00949 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.00978 (2) | 0.00978 (2) | 0.01400 (3) | 0.00489 (1) | 0.000 | 0.000 |
Mg2 | 0.00767 (11) | 0.00767 (11) | 0.01146 (17) | 0.00383 (5) | 0.000 | 0.000 |
O3 | 0.0284 (4) | 0.0241 (4) | 0.0227 (2) | 0.0221 (3) | −0.0088 (3) | −0.0053 (3) |
C4 | 0.00917 (17) | 0.00917 (17) | 0.0101 (3) | 0.00459 (9) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8435 (8) | Mg2—O3xviii | 2.0591 (6) |
Ba1—O3ii | 2.8435 (8) | Mg2—Ba1xix | 4.0234 (1) |
Ba1—O3iii | 2.8435 (9) | Mg2—Ba1xx | 4.0234 (1) |
Ba1—O3iv | 2.8435 (9) | Mg2—Ba1xxi | 4.0234 (1) |
Ba1—O3v | 2.8435 (8) | Mg2—Ba1xxii | 4.0234 (1) |
Ba1—O3vi | 2.8435 (8) | Mg2—Ba1iii | 4.0234 (1) |
Ba1—O3vii | 3.0511 (9) | Mg2—Ba1xxiii | 4.0234 (1) |
Ba1—O3viii | 3.0511 (9) | O3—C4xxiv | 1.2771 (6) |
Ba1—O3ix | 3.0511 (9) | O3—Mg2xxv | 2.0592 (6) |
Ba1—O3x | 3.0511 (9) | O3—Ba1iii | 2.8435 (8) |
Ba1—O3xi | 3.0511 (9) | O3—Ba1x | 3.0511 (9) |
Ba1—O3xii | 3.0511 (9) | C4—O3xxvi | 1.2771 (6) |
Mg2—O3xiii | 2.0591 (6) | C4—O3xxvii | 1.2771 (6) |
Mg2—O3xiv | 2.0591 (6) | C4—O3xxviii | 1.2771 (6) |
Mg2—O3xv | 2.0591 (6) | C4—Ba1xxii | 3.2980 (4) |
Mg2—O3xvi | 2.0591 (6) | C4—Ba1xx | 3.2980 (4) |
Mg2—O3xvii | 2.0591 (6) | C4—Ba1iii | 3.2981 (4) |
| | | |
O3i—Ba1—O3ii | 123.42 (3) | O3xiv—Mg2—O3xviii | 86.63 (3) |
O3i—Ba1—O3iii | 137.12 (3) | O3xv—Mg2—O3xviii | 93.37 (3) |
O3ii—Ba1—O3iii | 93.61 (2) | O3xvi—Mg2—O3xviii | 86.63 (3) |
O3i—Ba1—O3iv | 93.61 (2) | O3xvii—Mg2—O3xviii | 180.00 (5) |
O3ii—Ba1—O3iv | 137.12 (3) | O3xiii—Mg2—Ba1xix | 41.85 (2) |
O3iii—Ba1—O3iv | 65.83 (3) | O3xiv—Mg2—Ba1xix | 138.15 (2) |
O3i—Ba1—O3v | 93.61 (2) | O3xv—Mg2—Ba1xix | 98.35 (2) |
O3ii—Ba1—O3v | 65.83 (3) | O3xvi—Mg2—Ba1xix | 81.65 (2) |
O3iii—Ba1—O3v | 123.42 (3) | O3xvii—Mg2—Ba1xix | 47.86 (3) |
O3iv—Ba1—O3v | 93.61 (2) | O3xviii—Mg2—Ba1xix | 132.14 (3) |
O3i—Ba1—O3vi | 65.83 (3) | O3xiii—Mg2—Ba1xx | 138.15 (2) |
O3ii—Ba1—O3vi | 93.61 (2) | O3xiv—Mg2—Ba1xx | 41.85 (2) |
O3iii—Ba1—O3vi | 93.61 (2) | O3xv—Mg2—Ba1xx | 81.65 (2) |
O3iv—Ba1—O3vi | 123.42 (3) | O3xvi—Mg2—Ba1xx | 98.35 (2) |
O3v—Ba1—O3vi | 137.12 (3) | O3xvii—Mg2—Ba1xx | 132.14 (3) |
O3i—Ba1—O3vii | 177.511 (19) | O3xviii—Mg2—Ba1xx | 47.86 (3) |
O3ii—Ba1—O3vii | 57.15 (2) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.88 (2) | O3xiii—Mg2—Ba1xxi | 98.35 (2) |
O3iv—Ba1—O3vii | 84.957 (16) | O3xiv—Mg2—Ba1xxi | 81.65 (2) |
O3v—Ba1—O3vii | 84.459 (16) | O3xv—Mg2—Ba1xxi | 47.86 (2) |
O3vi—Ba1—O3vii | 116.66 (2) | O3xvi—Mg2—Ba1xxi | 132.14 (2) |
O3i—Ba1—O3viii | 57.15 (2) | O3xvii—Mg2—Ba1xxi | 41.86 (2) |
O3ii—Ba1—O3viii | 177.511 (19) | O3xviii—Mg2—Ba1xxi | 138.14 (2) |
O3iii—Ba1—O3viii | 84.957 (16) | Ba1xix—Mg2—Ba1xxi | 77.159 (1) |
O3iv—Ba1—O3viii | 43.88 (2) | Ba1xx—Mg2—Ba1xxi | 102.841 (1) |
O3v—Ba1—O3viii | 116.66 (2) | O3xiii—Mg2—Ba1xxii | 81.65 (2) |
O3vi—Ba1—O3viii | 84.459 (16) | O3xiv—Mg2—Ba1xxii | 98.35 (2) |
O3vii—Ba1—O3viii | 122.41 (2) | O3xv—Mg2—Ba1xxii | 132.14 (2) |
O3i—Ba1—O3ix | 43.88 (3) | O3xvi—Mg2—Ba1xxii | 47.86 (2) |
O3ii—Ba1—O3ix | 84.458 (16) | O3xvii—Mg2—Ba1xxii | 138.14 (2) |
O3iii—Ba1—O3ix | 177.51 (2) | O3xviii—Mg2—Ba1xxii | 41.86 (2) |
O3iv—Ba1—O3ix | 116.66 (2) | Ba1xix—Mg2—Ba1xxii | 102.841 (1) |
O3v—Ba1—O3ix | 57.15 (2) | Ba1xx—Mg2—Ba1xxii | 77.159 (1) |
O3vi—Ba1—O3ix | 84.958 (16) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 135.26 (2) | O3xiii—Mg2—Ba1iii | 132.14 (2) |
O3viii—Ba1—O3ix | 96.917 (18) | O3xiv—Mg2—Ba1iii | 47.86 (2) |
O3i—Ba1—O3x | 84.458 (16) | O3xv—Mg2—Ba1iii | 138.14 (2) |
O3ii—Ba1—O3x | 43.88 (3) | O3xvi—Mg2—Ba1iii | 41.86 (2) |
O3iii—Ba1—O3x | 116.66 (2) | O3xvii—Mg2—Ba1iii | 81.64 (2) |
O3iv—Ba1—O3x | 177.51 (2) | O3xviii—Mg2—Ba1iii | 98.36 (2) |
O3v—Ba1—O3x | 84.958 (16) | Ba1xix—Mg2—Ba1iii | 102.841 (1) |
O3vi—Ba1—O3x | 57.15 (2) | Ba1xx—Mg2—Ba1iii | 77.159 (1) |
O3vii—Ba1—O3x | 96.917 (18) | Ba1xxi—Mg2—Ba1iii | 102.841 (1) |
O3viii—Ba1—O3x | 135.26 (2) | Ba1xxii—Mg2—Ba1iii | 77.159 (1) |
O3ix—Ba1—O3x | 60.85 (3) | O3xiii—Mg2—Ba1xxiii | 47.86 (2) |
O3i—Ba1—O3xi | 84.957 (16) | O3xiv—Mg2—Ba1xxiii | 132.14 (2) |
O3ii—Ba1—O3xi | 116.66 (2) | O3xv—Mg2—Ba1xxiii | 41.86 (2) |
O3iii—Ba1—O3xi | 57.15 (2) | O3xvi—Mg2—Ba1xxiii | 138.14 (2) |
O3iv—Ba1—O3xi | 84.459 (16) | O3xvii—Mg2—Ba1xxiii | 98.36 (2) |
O3v—Ba1—O3xi | 177.511 (19) | O3xviii—Mg2—Ba1xxiii | 81.64 (2) |
O3vi—Ba1—O3xi | 43.88 (3) | Ba1xix—Mg2—Ba1xxiii | 77.159 (1) |
O3vii—Ba1—O3xi | 96.916 (18) | Ba1xx—Mg2—Ba1xxiii | 102.841 (1) |
O3viii—Ba1—O3xi | 60.85 (3) | Ba1xxi—Mg2—Ba1xxiii | 77.159 (1) |
O3ix—Ba1—O3xi | 122.41 (2) | Ba1xxii—Mg2—Ba1xxiii | 102.841 (1) |
O3x—Ba1—O3xi | 96.916 (18) | Ba1iii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.66 (2) | C4xxiv—O3—Mg2xxv | 139.51 (6) |
O3ii—Ba1—O3xii | 84.957 (16) | C4xxiv—O3—Ba1iii | 99.20 (5) |
O3iii—Ba1—O3xii | 84.459 (16) | Mg2xxv—O3—Ba1iii | 109.25 (3) |
O3iv—Ba1—O3xii | 57.15 (2) | C4xxiv—O3—Ba1x | 89.54 (5) |
O3v—Ba1—O3xii | 43.88 (3) | Mg2xxv—O3—Ba1x | 102.12 (3) |
O3vi—Ba1—O3xii | 177.511 (19) | Ba1iii—O3—Ba1x | 116.66 (2) |
O3vii—Ba1—O3xii | 60.85 (3) | O3xxvi—C4—O3xxvii | 119.897 (6) |
O3viii—Ba1—O3xii | 96.916 (18) | O3xxvi—C4—O3xxviii | 119.897 (6) |
O3ix—Ba1—O3xii | 96.916 (18) | O3xxvii—C4—O3xxviii | 119.897 (6) |
O3x—Ba1—O3xii | 122.41 (2) | O3xxvi—C4—Ba1xxii | 149.16 (6) |
O3xi—Ba1—O3xii | 135.26 (3) | O3xxvii—C4—Ba1xxii | 67.68 (4) |
O3xiii—Mg2—O3xiv | 180.00 (6) | O3xxviii—C4—Ba1xxii | 58.33 (4) |
O3xiii—Mg2—O3xv | 86.63 (3) | O3xxvi—C4—Ba1xx | 58.33 (4) |
O3xiv—Mg2—O3xv | 93.37 (3) | O3xxvii—C4—Ba1xx | 149.16 (6) |
O3xiii—Mg2—O3xvi | 93.37 (3) | O3xxviii—C4—Ba1xx | 67.68 (4) |
O3xiv—Mg2—O3xvi | 86.63 (3) | Ba1xxii—C4—Ba1xx | 99.062 (17) |
O3xv—Mg2—O3xvi | 180.00 (7) | O3xxvi—C4—Ba1iii | 67.68 (4) |
O3xiii—Mg2—O3xvii | 86.63 (3) | O3xxvii—C4—Ba1iii | 58.33 (4) |
O3xiv—Mg2—O3xvii | 93.37 (3) | O3xxviii—C4—Ba1iii | 149.16 (6) |
O3xv—Mg2—O3xvii | 86.63 (3) | Ba1xxii—C4—Ba1iii | 99.062 (17) |
O3xvi—Mg2—O3xvii | 93.37 (3) | Ba1xx—C4—Ba1iii | 99.062 (17) |
O3xiii—Mg2—O3xviii | 93.37 (3) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+1/3, −x+y−1/3, −z+1/6; (xv) −x+y−1/3, y−2/3, z−1/6; (xvi) x−y+1/3, −y+2/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −y+1, x−y+1, z; (xxvii) −x+y−1, −x, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.840 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9461 reflections |
a = 5.0183 (1) Å | θ = 1.5–45° |
c = 33.5074 (8) Å | µ = 8.24 mm−1 |
V = 730.78 (3) Å3 | T = 330 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.029 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9461 measured reflections | k = −9→10 |
701 independent reflections | l = −34→66 |
477 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.011 | w = 1/[σ2(Fo2) + (0.0138P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.024 | (Δ/σ)max < 0.001 |
S = 1.01 | Δρmax = 0.57 e Å−3 |
701 reflections | Δρmin = −0.41 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.01163 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00926 (8) | |
O3 | 0.1239 (2) | 0.8315 (2) | 0.12914 (2) | 0.02222 (15) | |
C4 | 0.0000 | 0.0000 | 0.13038 (3) | 0.00966 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01018 (3) | 0.01018 (3) | 0.01453 (4) | 0.00509 (1) | 0.000 | 0.000 |
Mg2 | 0.00787 (11) | 0.00787 (11) | 0.01206 (18) | 0.00393 (6) | 0.000 | 0.000 |
O3 | 0.0302 (4) | 0.0257 (4) | 0.0235 (2) | 0.0236 (4) | −0.0094 (3) | −0.0057 (3) |
C4 | 0.00945 (18) | 0.00945 (18) | 0.0101 (3) | 0.00473 (9) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8518 (9) | Mg2—O3xviii | 2.0589 (7) |
Ba1—O3ii | 2.8518 (9) | Mg2—Ba1xix | 4.0239 (1) |
Ba1—O3iii | 2.8518 (10) | Mg2—Ba1xx | 4.0239 (1) |
Ba1—O3iv | 2.8518 (10) | Mg2—Ba1xxi | 4.0239 (1) |
Ba1—O3v | 2.8518 (9) | Mg2—Ba1xxii | 4.0239 (1) |
Ba1—O3vi | 2.8518 (9) | Mg2—Ba1iii | 4.0238 (1) |
Ba1—O3vii | 3.0426 (10) | Mg2—Ba1xxiii | 4.0238 (1) |
Ba1—O3viii | 3.0426 (10) | O3—C4xxiv | 1.2766 (7) |
Ba1—O3ix | 3.0426 (10) | O3—Mg2xxv | 2.0589 (7) |
Ba1—O3x | 3.0426 (10) | O3—Ba1iii | 2.8518 (9) |
Ba1—O3xi | 3.0426 (10) | O3—Ba1x | 3.0426 (10) |
Ba1—O3xii | 3.0426 (10) | C4—O3xxvi | 1.2766 (7) |
Mg2—O3xiii | 2.0589 (7) | C4—O3xxvii | 1.2766 (7) |
Mg2—O3xiv | 2.0589 (7) | C4—O3xxviii | 1.2766 (7) |
Mg2—O3xv | 2.0589 (7) | C4—Ba1xxii | 3.2984 (4) |
Mg2—O3xvi | 2.0589 (7) | C4—Ba1xx | 3.2984 (5) |
Mg2—O3xvii | 2.0589 (7) | C4—Ba1iii | 3.2984 (4) |
| | | |
O3i—Ba1—O3ii | 123.38 (3) | O3xiv—Mg2—O3xviii | 86.58 (3) |
O3i—Ba1—O3iii | 137.02 (3) | O3xv—Mg2—O3xviii | 93.42 (3) |
O3ii—Ba1—O3iii | 93.76 (2) | O3xvi—Mg2—O3xviii | 86.58 (3) |
O3i—Ba1—O3iv | 93.76 (2) | O3xvii—Mg2—O3xviii | 180.00 (5) |
O3ii—Ba1—O3iv | 137.02 (3) | O3xiii—Mg2—Ba1xix | 42.08 (3) |
O3iii—Ba1—O3iv | 65.60 (4) | O3xiv—Mg2—Ba1xix | 137.92 (3) |
O3i—Ba1—O3v | 93.76 (2) | O3xv—Mg2—Ba1xix | 98.33 (2) |
O3ii—Ba1—O3v | 65.60 (3) | O3xvi—Mg2—Ba1xix | 81.67 (2) |
O3iii—Ba1—O3v | 123.38 (3) | O3xvii—Mg2—Ba1xix | 47.60 (3) |
O3iv—Ba1—O3v | 93.76 (2) | O3xviii—Mg2—Ba1xix | 132.40 (3) |
O3i—Ba1—O3vi | 65.60 (3) | O3xiii—Mg2—Ba1xx | 137.92 (3) |
O3ii—Ba1—O3vi | 93.76 (2) | O3xiv—Mg2—Ba1xx | 42.08 (3) |
O3iii—Ba1—O3vi | 93.76 (2) | O3xv—Mg2—Ba1xx | 81.67 (2) |
O3iv—Ba1—O3vi | 123.38 (3) | O3xvi—Mg2—Ba1xx | 98.33 (2) |
O3v—Ba1—O3vi | 137.02 (3) | O3xvii—Mg2—Ba1xx | 132.40 (3) |
O3i—Ba1—O3vii | 177.71 (2) | O3xviii—Mg2—Ba1xx | 47.60 (3) |
O3ii—Ba1—O3vii | 57.14 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.89 (3) | O3xiii—Mg2—Ba1xxi | 98.33 (2) |
O3iv—Ba1—O3vii | 84.922 (17) | O3xiv—Mg2—Ba1xxi | 81.67 (2) |
O3v—Ba1—O3vii | 84.465 (16) | O3xv—Mg2—Ba1xxi | 47.60 (3) |
O3vi—Ba1—O3vii | 116.69 (2) | O3xvi—Mg2—Ba1xxi | 132.40 (3) |
O3i—Ba1—O3viii | 57.14 (3) | O3xvii—Mg2—Ba1xxi | 42.08 (3) |
O3ii—Ba1—O3viii | 177.71 (2) | O3xviii—Mg2—Ba1xxi | 137.92 (3) |
O3iii—Ba1—O3viii | 84.922 (17) | Ba1xix—Mg2—Ba1xxi | 77.154 (1) |
O3iv—Ba1—O3viii | 43.89 (3) | Ba1xx—Mg2—Ba1xxi | 102.846 (1) |
O3v—Ba1—O3viii | 116.69 (2) | O3xiii—Mg2—Ba1xxii | 81.67 (2) |
O3vi—Ba1—O3viii | 84.465 (16) | O3xiv—Mg2—Ba1xxii | 98.33 (2) |
O3vii—Ba1—O3viii | 122.45 (3) | O3xv—Mg2—Ba1xxii | 132.40 (3) |
O3i—Ba1—O3ix | 43.89 (3) | O3xvi—Mg2—Ba1xxii | 47.60 (3) |
O3ii—Ba1—O3ix | 84.465 (16) | O3xvii—Mg2—Ba1xxii | 137.92 (3) |
O3iii—Ba1—O3ix | 177.71 (2) | O3xviii—Mg2—Ba1xxii | 42.08 (3) |
O3iv—Ba1—O3ix | 116.69 (2) | Ba1xix—Mg2—Ba1xxii | 102.846 (1) |
O3v—Ba1—O3ix | 57.13 (3) | Ba1xx—Mg2—Ba1xxii | 77.154 (1) |
O3vi—Ba1—O3ix | 84.923 (17) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 135.31 (3) | O3xiii—Mg2—Ba1iii | 132.40 (3) |
O3viii—Ba1—O3ix | 96.80 (2) | O3xiv—Mg2—Ba1iii | 47.60 (3) |
O3i—Ba1—O3x | 84.465 (16) | O3xv—Mg2—Ba1iii | 137.92 (3) |
O3ii—Ba1—O3x | 43.89 (3) | O3xvi—Mg2—Ba1iii | 42.08 (3) |
O3iii—Ba1—O3x | 116.69 (2) | O3xvii—Mg2—Ba1iii | 81.67 (2) |
O3iv—Ba1—O3x | 177.71 (2) | O3xviii—Mg2—Ba1iii | 98.33 (2) |
O3v—Ba1—O3x | 84.923 (17) | Ba1xix—Mg2—Ba1iii | 102.847 (2) |
O3vi—Ba1—O3x | 57.13 (3) | Ba1xx—Mg2—Ba1iii | 77.153 (1) |
O3vii—Ba1—O3x | 96.80 (2) | Ba1xxi—Mg2—Ba1iii | 102.847 (1) |
O3viii—Ba1—O3x | 135.31 (3) | Ba1xxii—Mg2—Ba1iii | 77.153 (1) |
O3ix—Ba1—O3x | 61.03 (3) | O3xiii—Mg2—Ba1xxiii | 47.60 (3) |
O3i—Ba1—O3xi | 84.923 (17) | O3xiv—Mg2—Ba1xxiii | 132.40 (3) |
O3ii—Ba1—O3xi | 116.69 (2) | O3xv—Mg2—Ba1xxiii | 42.08 (3) |
O3iii—Ba1—O3xi | 57.13 (3) | O3xvi—Mg2—Ba1xxiii | 137.92 (3) |
O3iv—Ba1—O3xi | 84.465 (16) | O3xvii—Mg2—Ba1xxiii | 98.33 (2) |
O3v—Ba1—O3xi | 177.71 (2) | O3xviii—Mg2—Ba1xxiii | 81.67 (2) |
O3vi—Ba1—O3xi | 43.89 (3) | Ba1xix—Mg2—Ba1xxiii | 77.153 (1) |
O3vii—Ba1—O3xi | 96.80 (2) | Ba1xx—Mg2—Ba1xxiii | 102.847 (2) |
O3viii—Ba1—O3xi | 61.03 (3) | Ba1xxi—Mg2—Ba1xxiii | 77.153 (1) |
O3ix—Ba1—O3xi | 122.45 (3) | Ba1xxii—Mg2—Ba1xxiii | 102.847 (1) |
O3x—Ba1—O3xi | 96.80 (2) | Ba1iii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.69 (2) | C4xxiv—O3—Mg2xxv | 139.62 (7) |
O3ii—Ba1—O3xii | 84.923 (17) | C4xxiv—O3—Ba1iii | 98.82 (5) |
O3iii—Ba1—O3xii | 84.465 (16) | Mg2xxv—O3—Ba1iii | 108.98 (3) |
O3iv—Ba1—O3xii | 57.13 (3) | C4xxiv—O3—Ba1x | 89.94 (5) |
O3v—Ba1—O3xii | 43.89 (3) | Mg2xxv—O3—Ba1x | 102.42 (3) |
O3vi—Ba1—O3xii | 177.71 (2) | Ba1iii—O3—Ba1x | 116.68 (2) |
O3vii—Ba1—O3xii | 61.03 (3) | O3xxvi—C4—O3xxvii | 119.894 (7) |
O3viii—Ba1—O3xii | 96.80 (2) | O3xxvi—C4—O3xxviii | 119.894 (7) |
O3ix—Ba1—O3xii | 96.80 (2) | O3xxvii—C4—O3xxviii | 119.894 (6) |
O3x—Ba1—O3xii | 122.45 (3) | O3xxvi—C4—Ba1xxii | 149.19 (6) |
O3xi—Ba1—O3xii | 135.31 (3) | O3xxvii—C4—Ba1xxii | 67.29 (5) |
O3xiii—Mg2—O3xiv | 180.00 (4) | O3xxviii—C4—Ba1xxii | 58.69 (5) |
O3xiii—Mg2—O3xv | 86.59 (3) | O3xxvi—C4—Ba1xx | 58.69 (5) |
O3xiv—Mg2—O3xv | 93.41 (3) | O3xxvii—C4—Ba1xx | 149.19 (6) |
O3xiii—Mg2—O3xvi | 93.41 (3) | O3xxviii—C4—Ba1xx | 67.29 (5) |
O3xiv—Mg2—O3xvi | 86.59 (3) | Ba1xxii—C4—Ba1xx | 99.056 (18) |
O3xv—Mg2—O3xvi | 180.00 (7) | O3xxvi—C4—Ba1iii | 67.29 (5) |
O3xiii—Mg2—O3xvii | 86.58 (3) | O3xxvii—C4—Ba1iii | 58.69 (5) |
O3xiv—Mg2—O3xvii | 93.42 (3) | O3xxviii—C4—Ba1iii | 149.20 (6) |
O3xv—Mg2—O3xvii | 86.58 (3) | Ba1xxii—C4—Ba1iii | 99.055 (18) |
O3xvi—Mg2—O3xvii | 93.42 (3) | Ba1xx—C4—Ba1iii | 99.055 (18) |
O3xiii—Mg2—O3xviii | 93.42 (3) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+1/3, −x+y−1/3, −z+1/6; (xv) −x+y−1/3, y−2/3, z−1/6; (xvi) x−y+1/3, −y+2/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −y+1, x−y+1, z; (xxvii) −x+y−1, −x, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.837 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9472 reflections |
a = 5.0187 (1) Å | θ = 1.5–45° |
c = 33.5273 (9) Å | µ = 8.23 mm−1 |
V = 731.33 (4) Å3 | T = 340 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.029 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9472 measured reflections | k = −9→10 |
700 independent reflections | l = −34→66 |
474 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.011 | w = 1/[σ2(Fo2) + (0.0119P)2 + 0.6958P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.025 | (Δ/σ)max < 0.001 |
S = 0.98 | Δρmax = 0.77 e Å−3 |
700 reflections | Δρmin = −0.55 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.01198 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00956 (8) | |
O3 | 0.1256 (3) | 0.8333 (3) | 0.12912 (2) | 0.02315 (17) | |
C4 | 0.0000 | 0.0000 | 0.13035 (3) | 0.00997 (13) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01049 (3) | 0.01049 (3) | 0.01495 (4) | 0.00524 (1) | 0.000 | 0.000 |
Mg2 | 0.00826 (12) | 0.00826 (12) | 0.0122 (2) | 0.00413 (6) | 0.000 | 0.000 |
O3 | 0.0325 (5) | 0.0262 (4) | 0.0244 (3) | 0.0249 (4) | −0.0103 (4) | −0.0062 (4) |
C4 | 0.00959 (19) | 0.00959 (19) | 0.0107 (3) | 0.00479 (10) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8598 (11) | Mg2—O3xviii | 2.0594 (7) |
Ba1—O3ii | 2.8598 (11) | Mg2—Ba1xix | 4.0252 (1) |
Ba1—O3iii | 2.8598 (11) | Mg2—Ba1xx | 4.0252 (1) |
Ba1—O3iv | 2.8598 (11) | Mg2—Ba1xxi | 4.0252 (1) |
Ba1—O3v | 2.8598 (11) | Mg2—Ba1xxii | 4.0252 (1) |
Ba1—O3vi | 2.8598 (11) | Mg2—Ba1iii | 4.0252 (1) |
Ba1—O3vii | 3.0355 (12) | Mg2—Ba1xxiii | 4.0252 (1) |
Ba1—O3viii | 3.0355 (12) | O3—C4xxiv | 1.2755 (7) |
Ba1—O3ix | 3.0355 (12) | O3—Mg2xxv | 2.0595 (7) |
Ba1—O3x | 3.0355 (12) | O3—Ba1iii | 2.8597 (11) |
Ba1—O3xi | 3.0355 (12) | O3—Ba1x | 3.0354 (12) |
Ba1—O3xii | 3.0355 (12) | C4—O3xxvi | 1.2755 (7) |
Mg2—O3xiii | 2.0594 (7) | C4—O3xxvii | 1.2755 (7) |
Mg2—O3xiv | 2.0594 (7) | C4—O3xxviii | 1.2755 (7) |
Mg2—O3xv | 2.0594 (7) | C4—Ba1xxii | 3.2985 (5) |
Mg2—O3xvi | 2.0594 (7) | C4—Ba1xx | 3.2985 (5) |
Mg2—O3xvii | 2.0594 (7) | C4—Ba1iii | 3.2985 (5) |
| | | |
O3i—Ba1—O3ii | 123.33 (3) | O3xiv—Mg2—O3xviii | 86.55 (3) |
O3i—Ba1—O3iii | 136.97 (3) | O3xv—Mg2—O3xviii | 93.45 (3) |
O3ii—Ba1—O3iii | 93.88 (3) | O3xvi—Mg2—O3xviii | 86.55 (3) |
O3i—Ba1—O3iv | 93.88 (3) | O3xvii—Mg2—O3xviii | 180.00 (6) |
O3ii—Ba1—O3iv | 136.97 (3) | O3xiii—Mg2—Ba1xix | 42.29 (3) |
O3iii—Ba1—O3iv | 65.43 (4) | O3xiv—Mg2—Ba1xix | 137.71 (3) |
O3i—Ba1—O3v | 93.88 (3) | O3xv—Mg2—Ba1xix | 98.31 (2) |
O3ii—Ba1—O3v | 65.43 (4) | O3xvi—Mg2—Ba1xix | 81.69 (2) |
O3iii—Ba1—O3v | 123.33 (3) | O3xvii—Mg2—Ba1xix | 47.37 (3) |
O3iv—Ba1—O3v | 93.88 (3) | O3xviii—Mg2—Ba1xix | 132.63 (3) |
O3i—Ba1—O3vi | 65.43 (4) | O3xiii—Mg2—Ba1xx | 137.71 (3) |
O3ii—Ba1—O3vi | 93.88 (3) | O3xiv—Mg2—Ba1xx | 42.29 (3) |
O3iii—Ba1—O3vi | 93.88 (3) | O3xv—Mg2—Ba1xx | 81.69 (2) |
O3iv—Ba1—O3vi | 123.33 (3) | O3xvi—Mg2—Ba1xx | 98.31 (2) |
O3v—Ba1—O3vi | 136.97 (3) | O3xvii—Mg2—Ba1xx | 132.63 (3) |
O3i—Ba1—O3vii | 177.89 (3) | O3xviii—Mg2—Ba1xx | 47.37 (3) |
O3ii—Ba1—O3vii | 57.14 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.87 (3) | O3xiii—Mg2—Ba1xxi | 98.31 (2) |
O3iv—Ba1—O3vii | 84.910 (18) | O3xiv—Mg2—Ba1xxi | 81.69 (2) |
O3v—Ba1—O3vii | 84.489 (17) | O3xv—Mg2—Ba1xxi | 47.37 (3) |
O3vi—Ba1—O3vii | 116.68 (3) | O3xvi—Mg2—Ba1xxi | 132.63 (3) |
O3i—Ba1—O3viii | 57.14 (3) | O3xvii—Mg2—Ba1xxi | 42.29 (3) |
O3ii—Ba1—O3viii | 177.89 (3) | O3xviii—Mg2—Ba1xxi | 137.71 (3) |
O3iii—Ba1—O3viii | 84.910 (18) | Ba1xix—Mg2—Ba1xxi | 77.131 (2) |
O3iv—Ba1—O3viii | 43.87 (3) | Ba1xx—Mg2—Ba1xxi | 102.869 (2) |
O3v—Ba1—O3viii | 116.68 (3) | O3xiii—Mg2—Ba1xxii | 81.69 (2) |
O3vi—Ba1—O3viii | 84.489 (17) | O3xiv—Mg2—Ba1xxii | 98.31 (2) |
O3vii—Ba1—O3viii | 122.48 (3) | O3xv—Mg2—Ba1xxii | 132.63 (3) |
O3i—Ba1—O3ix | 43.87 (3) | O3xvi—Mg2—Ba1xxii | 47.37 (3) |
O3ii—Ba1—O3ix | 84.488 (17) | O3xvii—Mg2—Ba1xxii | 137.71 (3) |
O3iii—Ba1—O3ix | 177.89 (3) | O3xviii—Mg2—Ba1xxii | 42.29 (3) |
O3iv—Ba1—O3ix | 116.68 (3) | Ba1xix—Mg2—Ba1xxii | 102.869 (2) |
O3v—Ba1—O3ix | 57.14 (3) | Ba1xx—Mg2—Ba1xxii | 77.131 (2) |
O3vi—Ba1—O3ix | 84.911 (18) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 135.39 (3) | O3xiii—Mg2—Ba1iii | 132.63 (3) |
O3viii—Ba1—O3ix | 96.68 (2) | O3xiv—Mg2—Ba1iii | 47.37 (3) |
O3i—Ba1—O3x | 84.488 (17) | O3xv—Mg2—Ba1iii | 137.71 (3) |
O3ii—Ba1—O3x | 43.87 (3) | O3xvi—Mg2—Ba1iii | 42.29 (3) |
O3iii—Ba1—O3x | 116.68 (3) | O3xvii—Mg2—Ba1iii | 81.69 (2) |
O3iv—Ba1—O3x | 177.89 (3) | O3xviii—Mg2—Ba1iii | 98.31 (2) |
O3v—Ba1—O3x | 84.911 (18) | Ba1xix—Mg2—Ba1iii | 102.869 (1) |
O3vi—Ba1—O3x | 57.14 (3) | Ba1xx—Mg2—Ba1iii | 77.131 (1) |
O3vii—Ba1—O3x | 96.68 (2) | Ba1xxi—Mg2—Ba1iii | 102.869 (2) |
O3viii—Ba1—O3x | 135.39 (3) | Ba1xxii—Mg2—Ba1iii | 77.131 (2) |
O3ix—Ba1—O3x | 61.22 (3) | O3xiii—Mg2—Ba1xxiii | 47.37 (3) |
O3i—Ba1—O3xi | 84.911 (18) | O3xiv—Mg2—Ba1xxiii | 132.63 (3) |
O3ii—Ba1—O3xi | 116.68 (3) | O3xv—Mg2—Ba1xxiii | 42.29 (3) |
O3iii—Ba1—O3xi | 57.14 (3) | O3xvi—Mg2—Ba1xxiii | 137.71 (3) |
O3iv—Ba1—O3xi | 84.489 (17) | O3xvii—Mg2—Ba1xxiii | 98.31 (2) |
O3v—Ba1—O3xi | 177.89 (3) | O3xviii—Mg2—Ba1xxiii | 81.69 (2) |
O3vi—Ba1—O3xi | 43.87 (3) | Ba1xix—Mg2—Ba1xxiii | 77.131 (1) |
O3vii—Ba1—O3xi | 96.68 (2) | Ba1xx—Mg2—Ba1xxiii | 102.869 (1) |
O3viii—Ba1—O3xi | 61.22 (3) | Ba1xxi—Mg2—Ba1xxiii | 77.131 (2) |
O3ix—Ba1—O3xi | 122.48 (3) | Ba1xxii—Mg2—Ba1xxiii | 102.869 (2) |
O3x—Ba1—O3xi | 96.68 (2) | Ba1iii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.68 (3) | C4xxiv—O3—Mg2xxv | 139.75 (7) |
O3ii—Ba1—O3xii | 84.911 (18) | C4xxiv—O3—Ba1iii | 98.47 (6) |
O3iii—Ba1—O3xii | 84.489 (17) | Mg2xxv—O3—Ba1iii | 108.73 (4) |
O3iv—Ba1—O3xii | 57.14 (3) | C4xxiv—O3—Ba1x | 90.29 (6) |
O3v—Ba1—O3xii | 43.87 (3) | Mg2xxv—O3—Ba1x | 102.69 (4) |
O3vi—Ba1—O3xii | 177.89 (3) | Ba1iii—O3—Ba1x | 116.68 (3) |
O3vii—Ba1—O3xii | 61.22 (3) | O3xxvi—C4—O3xxvii | 119.898 (7) |
O3viii—Ba1—O3xii | 96.68 (2) | O3xxvi—C4—O3xxviii | 119.898 (7) |
O3ix—Ba1—O3xii | 96.68 (2) | O3xxvii—C4—O3xxviii | 119.898 (7) |
O3x—Ba1—O3xii | 122.48 (3) | O3xxvi—C4—Ba1xxii | 149.29 (7) |
O3xi—Ba1—O3xii | 135.39 (3) | O3xxvii—C4—Ba1xxii | 66.96 (6) |
O3xiii—Mg2—O3xiv | 180.00 (8) | O3xxviii—C4—Ba1xxii | 59.04 (5) |
O3xiii—Mg2—O3xv | 86.55 (3) | O3xxvi—C4—Ba1xx | 59.04 (5) |
O3xiv—Mg2—O3xv | 93.45 (3) | O3xxvii—C4—Ba1xx | 149.29 (7) |
O3xiii—Mg2—O3xvi | 93.45 (3) | O3xxviii—C4—Ba1xx | 66.96 (6) |
O3xiv—Mg2—O3xvi | 86.55 (3) | Ba1xxii—C4—Ba1xx | 99.06 (2) |
O3xv—Mg2—O3xvi | 180.00 (9) | O3xxvi—C4—Ba1iii | 66.96 (6) |
O3xiii—Mg2—O3xvii | 86.55 (3) | O3xxvii—C4—Ba1iii | 59.04 (5) |
O3xiv—Mg2—O3xvii | 93.45 (3) | O3xxviii—C4—Ba1iii | 149.29 (7) |
O3xv—Mg2—O3xvii | 86.55 (3) | Ba1xxii—C4—Ba1iii | 99.06 (2) |
O3xvi—Mg2—O3xvii | 93.45 (3) | Ba1xx—C4—Ba1iii | 99.06 (2) |
O3xiii—Mg2—O3xviii | 93.45 (3) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+1/3, −x+y−1/3, −z+1/6; (xv) −x+y−1/3, y−2/3, z−1/6; (xvi) x−y+1/3, −y+2/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −y+1, x−y+1, z; (xxvii) −x+y−1, −x, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.837 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 9486 reflections |
a = 5.0198 (1) Å | θ = 1.5–45° |
c = 33.5169 (9) Å | µ = 8.23 mm−1 |
V = 731.42 (4) Å3 | T = 350 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.030 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→9 |
9486 measured reflections | k = −9→10 |
701 independent reflections | l = −34→66 |
459 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.010 | w = 1/[σ2(Fo2) + (0.0114P)2 + 0.365P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.024 | (Δ/σ)max < 0.001 |
S = 1.01 | Δρmax = 0.64 e Å−3 |
701 reflections | Δρmin = −0.46 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.01230 (2) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.00981 (8) | |
O3 | 0.1288 (3) | 0.8363 (3) | 0.12909 (2) | 0.02438 (18) | |
C4 | 0.0000 | 0.0000 | 0.13033 (3) | 0.01030 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01078 (3) | 0.01078 (3) | 0.01534 (4) | 0.00539 (1) | 0.000 | 0.000 |
Mg2 | 0.00841 (11) | 0.00841 (11) | 0.01260 (19) | 0.00420 (6) | 0.000 | 0.000 |
O3 | 0.0347 (6) | 0.0286 (5) | 0.0248 (2) | 0.0270 (4) | −0.0110 (5) | −0.0070 (4) |
C4 | 0.00994 (19) | 0.00994 (19) | 0.0110 (3) | 0.00497 (9) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8724 (13) | Mg2—O3xviii | 2.0588 (7) |
Ba1—O3ii | 2.8724 (13) | Mg2—Ba1xix | 4.0251 (1) |
Ba1—O3iii | 2.8724 (13) | Mg2—Ba1xx | 4.0251 (1) |
Ba1—O3iv | 2.8724 (13) | Mg2—Ba1xxi | 4.0251 (1) |
Ba1—O3v | 2.8724 (13) | Mg2—Ba1xxii | 4.0251 (1) |
Ba1—O3vi | 2.8724 (13) | Mg2—Ba1xxiii | 4.0251 (1) |
Ba1—O3vii | 3.0216 (14) | Mg2—Ba1i | 4.0251 (1) |
Ba1—O3viii | 3.0216 (14) | O3—C4xxiv | 1.2756 (7) |
Ba1—O3ix | 3.0216 (14) | O3—Mg2xxv | 2.0588 (7) |
Ba1—O3x | 3.0216 (14) | O3—Ba1i | 2.8724 (13) |
Ba1—O3xi | 3.0216 (14) | O3—Ba1x | 3.0216 (14) |
Ba1—O3xii | 3.0216 (14) | C4—O3xxvi | 1.2756 (7) |
Mg2—O3xiii | 2.0587 (7) | C4—O3xxvii | 1.2756 (7) |
Mg2—O3xiv | 2.0587 (7) | C4—O3xxviii | 1.2756 (7) |
Mg2—O3xv | 2.0587 (7) | C4—Ba1xxii | 3.2985 (5) |
Mg2—O3xvi | 2.0587 (7) | C4—Ba1xx | 3.2985 (5) |
Mg2—O3xvii | 2.0588 (7) | C4—Ba1i | 3.2985 (5) |
| | | |
O3i—Ba1—O3ii | 136.79 (3) | O3xiv—Mg2—O3xviii | 86.48 (3) |
O3i—Ba1—O3iii | 123.27 (3) | O3xv—Mg2—O3xviii | 93.52 (3) |
O3ii—Ba1—O3iii | 94.16 (3) | O3xvi—Mg2—O3xviii | 86.48 (3) |
O3i—Ba1—O3iv | 65.02 (4) | O3xvii—Mg2—O3xviii | 180.00 (7) |
O3ii—Ba1—O3iv | 94.16 (3) | O3xiii—Mg2—Ba1xix | 98.29 (2) |
O3iii—Ba1—O3iv | 94.16 (3) | O3xiv—Mg2—Ba1xix | 81.71 (2) |
O3i—Ba1—O3v | 94.16 (3) | O3xv—Mg2—Ba1xix | 42.66 (4) |
O3ii—Ba1—O3v | 123.27 (3) | O3xvi—Mg2—Ba1xix | 137.34 (4) |
O3iii—Ba1—O3v | 65.02 (4) | O3xvii—Mg2—Ba1xix | 46.97 (4) |
O3iv—Ba1—O3v | 136.79 (3) | O3xviii—Mg2—Ba1xix | 133.03 (4) |
O3i—Ba1—O3vi | 94.16 (3) | O3xiii—Mg2—Ba1xx | 81.71 (2) |
O3ii—Ba1—O3vi | 65.02 (4) | O3xiv—Mg2—Ba1xx | 98.29 (2) |
O3iii—Ba1—O3vi | 136.79 (3) | O3xv—Mg2—Ba1xx | 137.34 (4) |
O3iv—Ba1—O3vi | 123.27 (3) | O3xvi—Mg2—Ba1xx | 42.66 (4) |
O3v—Ba1—O3vi | 94.16 (3) | O3xvii—Mg2—Ba1xx | 133.03 (4) |
O3i—Ba1—O3vii | 178.21 (3) | O3xviii—Mg2—Ba1xx | 46.97 (4) |
O3ii—Ba1—O3vii | 43.92 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 57.12 (3) | O3xiii—Mg2—Ba1xxi | 46.97 (4) |
O3iv—Ba1—O3vii | 116.77 (3) | O3xiv—Mg2—Ba1xxi | 133.03 (4) |
O3v—Ba1—O3vii | 84.467 (17) | O3xv—Mg2—Ba1xxi | 98.29 (2) |
O3vi—Ba1—O3vii | 84.823 (18) | O3xvi—Mg2—Ba1xxi | 81.71 (2) |
O3i—Ba1—O3viii | 43.92 (3) | O3xvii—Mg2—Ba1xxi | 42.66 (4) |
O3ii—Ba1—O3viii | 178.21 (3) | O3xviii—Mg2—Ba1xxi | 137.34 (4) |
O3iii—Ba1—O3viii | 84.467 (17) | Ba1xix—Mg2—Ba1xxi | 77.154 (1) |
O3iv—Ba1—O3viii | 84.823 (17) | Ba1xx—Mg2—Ba1xxi | 102.846 (1) |
O3v—Ba1—O3viii | 57.12 (3) | O3xiii—Mg2—Ba1xxii | 133.03 (4) |
O3vi—Ba1—O3viii | 116.77 (3) | O3xiv—Mg2—Ba1xxii | 46.97 (4) |
O3vii—Ba1—O3viii | 135.45 (3) | O3xv—Mg2—Ba1xxii | 81.71 (2) |
O3i—Ba1—O3ix | 57.12 (3) | O3xvi—Mg2—Ba1xxii | 98.29 (2) |
O3ii—Ba1—O3ix | 84.823 (17) | O3xvii—Mg2—Ba1xxii | 137.34 (4) |
O3iii—Ba1—O3ix | 178.21 (3) | O3xviii—Mg2—Ba1xxii | 42.66 (4) |
O3iv—Ba1—O3ix | 84.467 (17) | Ba1xix—Mg2—Ba1xxii | 102.846 (1) |
O3v—Ba1—O3ix | 116.77 (3) | Ba1xx—Mg2—Ba1xxii | 77.154 (1) |
O3vi—Ba1—O3ix | 43.92 (3) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 122.55 (3) | O3xiii—Mg2—Ba1xxiii | 42.66 (4) |
O3viii—Ba1—O3ix | 96.53 (2) | O3xiv—Mg2—Ba1xxiii | 137.34 (4) |
O3i—Ba1—O3x | 116.77 (3) | O3xv—Mg2—Ba1xxiii | 46.97 (4) |
O3ii—Ba1—O3x | 84.467 (17) | O3xvi—Mg2—Ba1xxiii | 133.03 (4) |
O3iii—Ba1—O3x | 84.823 (17) | O3xvii—Mg2—Ba1xxiii | 98.30 (2) |
O3iv—Ba1—O3x | 178.21 (3) | O3xviii—Mg2—Ba1xxiii | 81.70 (2) |
O3v—Ba1—O3x | 43.92 (3) | Ba1xix—Mg2—Ba1xxiii | 77.154 (2) |
O3vi—Ba1—O3x | 57.12 (3) | Ba1xx—Mg2—Ba1xxiii | 102.846 (2) |
O3vii—Ba1—O3x | 61.45 (4) | Ba1xxi—Mg2—Ba1xxiii | 77.154 (2) |
O3viii—Ba1—O3x | 96.53 (2) | Ba1xxii—Mg2—Ba1xxiii | 102.846 (1) |
O3ix—Ba1—O3x | 96.53 (2) | O3xiii—Mg2—Ba1i | 137.34 (4) |
O3i—Ba1—O3xi | 84.823 (17) | O3xiv—Mg2—Ba1i | 42.66 (4) |
O3ii—Ba1—O3xi | 57.12 (3) | O3xv—Mg2—Ba1i | 133.03 (4) |
O3iii—Ba1—O3xi | 116.77 (3) | O3xvi—Mg2—Ba1i | 46.97 (4) |
O3iv—Ba1—O3xi | 43.92 (3) | O3xvii—Mg2—Ba1i | 81.70 (2) |
O3v—Ba1—O3xi | 178.21 (3) | O3xviii—Mg2—Ba1i | 98.30 (2) |
O3vi—Ba1—O3xi | 84.467 (17) | Ba1xix—Mg2—Ba1i | 102.846 (2) |
O3vii—Ba1—O3xi | 96.53 (2) | Ba1xx—Mg2—Ba1i | 77.154 (2) |
O3viii—Ba1—O3xi | 122.55 (3) | Ba1xxi—Mg2—Ba1i | 102.846 (1) |
O3ix—Ba1—O3xi | 61.45 (4) | Ba1xxii—Mg2—Ba1i | 77.154 (2) |
O3x—Ba1—O3xi | 135.45 (3) | Ba1xxiii—Mg2—Ba1i | 180.0 |
O3i—Ba1—O3xii | 84.467 (17) | C4xxiv—O3—Mg2xxv | 139.89 (7) |
O3ii—Ba1—O3xii | 116.77 (3) | C4xxiv—O3—Ba1i | 97.86 (7) |
O3iii—Ba1—O3xii | 43.92 (3) | Mg2xxv—O3—Ba1i | 108.29 (5) |
O3iv—Ba1—O3xii | 57.12 (3) | C4xxiv—O3—Ba1x | 90.91 (7) |
O3v—Ba1—O3xii | 84.823 (17) | Mg2xxv—O3—Ba1x | 103.15 (5) |
O3vi—Ba1—O3xii | 178.21 (3) | Ba1i—O3—Ba1x | 116.77 (3) |
O3vii—Ba1—O3xii | 96.53 (2) | O3xxvi—C4—O3xxvii | 119.896 (7) |
O3viii—Ba1—O3xii | 61.45 (4) | O3xxvi—C4—O3xxviii | 119.896 (7) |
O3ix—Ba1—O3xii | 135.45 (3) | O3xxvii—C4—O3xxviii | 119.893 (7) |
O3x—Ba1—O3xii | 122.55 (3) | O3xxvi—C4—Ba1xxii | 59.61 (6) |
O3xi—Ba1—O3xii | 96.53 (2) | O3xxvii—C4—Ba1xxii | 149.38 (7) |
O3xiii—Mg2—O3xiv | 180.00 (9) | O3xxviii—C4—Ba1xxii | 66.34 (6) |
O3xiii—Mg2—O3xv | 86.49 (3) | O3xxvi—C4—Ba1xx | 66.34 (7) |
O3xiv—Mg2—O3xv | 93.51 (3) | O3xxvii—C4—Ba1xx | 59.61 (6) |
O3xiii—Mg2—O3xvi | 93.51 (3) | O3xxviii—C4—Ba1xx | 149.38 (7) |
O3xiv—Mg2—O3xvi | 86.49 (3) | Ba1xxii—C4—Ba1xx | 99.090 (19) |
O3xv—Mg2—O3xvi | 180.00 (9) | O3xxvi—C4—Ba1i | 149.38 (7) |
O3xiii—Mg2—O3xvii | 86.48 (3) | O3xxvii—C4—Ba1i | 66.34 (6) |
O3xiv—Mg2—O3xvii | 93.52 (3) | O3xxviii—C4—Ba1i | 59.61 (6) |
O3xv—Mg2—O3xvii | 86.48 (3) | Ba1xxii—C4—Ba1i | 99.090 (19) |
O3xvi—Mg2—O3xvii | 93.52 (3) | Ba1xx—C4—Ba1i | 99.090 (19) |
O3xiii—Mg2—O3xviii | 93.52 (3) | | |
Symmetry codes: (i) −x−1/3, −y+1/3, −z+1/3; (ii) −x+y−2/3, y−1/3, z+1/6; (iii) x+1/3, x−y+2/3, z+1/6; (iv) −y+1/3, −x−1/3, z+1/6; (v) y−1/3, −x+y−2/3, −z+1/3; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) −y+4/3, −x+2/3, z+1/6; (viii) x−y+2/3, x−2/3, −z+1/3; (ix) y−4/3, −x+y−2/3, −z+1/3; (x) −x+2/3, −y+4/3, −z+1/3; (xi) x−2/3, x−y+2/3, z+1/6; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) −x+y−1/3, y−2/3, z−1/6; (xiv) x−y+1/3, −y+2/3, −z+1/6; (xv) x−1/3, x−y+1/3, z−1/6; (xvi) −x+1/3, −x+y−1/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) x, y−1, z; (xxvii) −y+1, x−y+1, z; (xxviii) −x+y−1, −x, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.834 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3c | Cell parameters from 5541 reflections |
a = 5.0206 (1) Å | θ = 1.5–45° |
c = 33.5307 (14) Å | µ = 8.22 mm−1 |
V = 731.95 (4) Å3 | T = 360 K |
Z = 2 | Prismatic |
F(000) = 768 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.027 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −10→8 |
5541 measured reflections | k = −8→10 |
701 independent reflections | l = −34→66 |
444 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 17 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.012 | w = 1/[σ2(Fo2) + (0.0128P)2 + 0.6467P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.028 | (Δ/σ)max < 0.001 |
S = 0.99 | Δρmax = 0.76 e Å−3 |
701 reflections | Δρmin = −0.72 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.2500 | 0.01269 (3) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01003 (9) | |
O3 | 0.1326 (4) | 0.8401 (4) | 0.12905 (3) | 0.0253 (2) | |
C4 | 0.0000 | 0.0000 | 0.13031 (4) | 0.01021 (15) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01117 (3) | 0.01117 (3) | 0.01572 (5) | 0.00558 (2) | 0.000 | 0.000 |
Mg2 | 0.00870 (14) | 0.00870 (14) | 0.0127 (2) | 0.00435 (7) | 0.000 | 0.000 |
O3 | 0.0359 (8) | 0.0301 (6) | 0.0256 (3) | 0.0282 (5) | −0.0121 (7) | −0.0077 (6) |
C4 | 0.0099 (2) | 0.0099 (2) | 0.0109 (4) | 0.00493 (11) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.8884 (19) | Mg2—O3xviii | 2.0595 (8) |
Ba1—O3ii | 2.8884 (19) | Mg2—Ba1xix | 4.0262 (1) |
Ba1—O3iii | 2.8884 (19) | Mg2—Ba1xx | 4.0262 (1) |
Ba1—O3iv | 2.8884 (19) | Mg2—Ba1xxi | 4.0262 (1) |
Ba1—O3v | 2.8884 (19) | Mg2—Ba1xxii | 4.0262 (1) |
Ba1—O3vi | 2.8884 (19) | Mg2—Ba1iii | 4.0262 (1) |
Ba1—O3vii | 3.005 (2) | Mg2—Ba1xxiii | 4.0262 (1) |
Ba1—O3viii | 3.005 (2) | O3—C4xxiv | 1.2747 (8) |
Ba1—O3ix | 3.005 (2) | O3—Mg2xxv | 2.0595 (8) |
Ba1—O3x | 3.005 (2) | O3—Ba1iii | 2.8884 (19) |
Ba1—O3xi | 3.005 (2) | O3—Ba1x | 3.005 (2) |
Ba1—O3xii | 3.005 (2) | C4—O3xxvi | 1.2747 (8) |
Mg2—O3xiii | 2.0595 (8) | C4—O3xxvii | 1.2747 (8) |
Mg2—O3xiv | 2.0595 (8) | C4—O3xxviii | 1.2747 (8) |
Mg2—O3xv | 2.0595 (8) | C4—Ba1xxii | 3.2990 (6) |
Mg2—O3xvi | 2.0595 (8) | C4—Ba1xx | 3.2990 (6) |
Mg2—O3xvii | 2.0595 (8) | C4—Ba1iii | 3.2990 (6) |
| | | |
O3i—Ba1—O3ii | 123.17 (3) | O3xiv—Mg2—O3xviii | 86.40 (4) |
O3i—Ba1—O3iii | 136.62 (4) | O3xv—Mg2—O3xviii | 93.60 (4) |
O3ii—Ba1—O3iii | 94.46 (4) | O3xvi—Mg2—O3xviii | 86.40 (4) |
O3i—Ba1—O3iv | 94.46 (4) | O3xvii—Mg2—O3xviii | 180.00 (9) |
O3ii—Ba1—O3iv | 136.62 (4) | O3xiii—Mg2—Ba1xix | 43.10 (5) |
O3iii—Ba1—O3iv | 64.57 (6) | O3xiv—Mg2—Ba1xix | 136.90 (5) |
O3i—Ba1—O3v | 94.46 (4) | O3xv—Mg2—Ba1xix | 98.25 (3) |
O3ii—Ba1—O3v | 64.57 (6) | O3xvi—Mg2—Ba1xix | 81.75 (3) |
O3iii—Ba1—O3v | 123.17 (3) | O3xvii—Mg2—Ba1xix | 46.48 (6) |
O3iv—Ba1—O3v | 94.45 (4) | O3xviii—Mg2—Ba1xix | 133.52 (6) |
O3i—Ba1—O3vi | 64.57 (6) | O3xiii—Mg2—Ba1xx | 136.90 (5) |
O3ii—Ba1—O3vi | 94.46 (4) | O3xiv—Mg2—Ba1xx | 43.10 (5) |
O3iii—Ba1—O3vi | 94.45 (4) | O3xv—Mg2—Ba1xx | 81.75 (3) |
O3iv—Ba1—O3vi | 123.17 (3) | O3xvi—Mg2—Ba1xx | 98.25 (3) |
O3v—Ba1—O3vi | 136.62 (4) | O3xvii—Mg2—Ba1xx | 133.52 (6) |
O3i—Ba1—O3vii | 178.61 (4) | O3xviii—Mg2—Ba1xx | 46.48 (6) |
O3ii—Ba1—O3vii | 57.13 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.92 (3) | O3xiii—Mg2—Ba1xxi | 98.25 (3) |
O3iv—Ba1—O3vii | 84.75 (2) | O3xiv—Mg2—Ba1xxi | 81.75 (3) |
O3v—Ba1—O3vii | 84.47 (2) | O3xv—Mg2—Ba1xxi | 46.47 (6) |
O3vi—Ba1—O3vii | 116.82 (3) | O3xvi—Mg2—Ba1xxi | 133.53 (6) |
O3i—Ba1—O3viii | 57.13 (3) | O3xvii—Mg2—Ba1xxi | 43.10 (5) |
O3ii—Ba1—O3viii | 178.61 (4) | O3xviii—Mg2—Ba1xxi | 136.90 (5) |
O3iii—Ba1—O3viii | 84.75 (2) | Ba1xix—Mg2—Ba1xxi | 77.143 (2) |
O3iv—Ba1—O3viii | 43.92 (3) | Ba1xx—Mg2—Ba1xxi | 102.857 (2) |
O3v—Ba1—O3viii | 116.82 (3) | O3xiii—Mg2—Ba1xxii | 81.75 (3) |
O3vi—Ba1—O3viii | 84.47 (2) | O3xiv—Mg2—Ba1xxii | 98.25 (3) |
O3vii—Ba1—O3viii | 122.61 (3) | O3xv—Mg2—Ba1xxii | 133.53 (6) |
O3i—Ba1—O3ix | 43.92 (3) | O3xvi—Mg2—Ba1xxii | 46.47 (6) |
O3ii—Ba1—O3ix | 84.47 (2) | O3xvii—Mg2—Ba1xxii | 136.90 (5) |
O3iii—Ba1—O3ix | 178.61 (5) | O3xviii—Mg2—Ba1xxii | 43.10 (5) |
O3iv—Ba1—O3ix | 116.82 (3) | Ba1xix—Mg2—Ba1xxii | 102.857 (2) |
O3v—Ba1—O3ix | 57.13 (3) | Ba1xx—Mg2—Ba1xxii | 77.143 (2) |
O3vi—Ba1—O3ix | 84.75 (2) | Ba1xxi—Mg2—Ba1xxii | 180.0 |
O3vii—Ba1—O3ix | 135.58 (3) | O3xiii—Mg2—Ba1iii | 133.52 (6) |
O3viii—Ba1—O3ix | 96.31 (3) | O3xiv—Mg2—Ba1iii | 46.48 (6) |
O3i—Ba1—O3x | 84.47 (2) | O3xv—Mg2—Ba1iii | 136.90 (5) |
O3ii—Ba1—O3x | 43.92 (3) | O3xvi—Mg2—Ba1iii | 43.10 (5) |
O3iii—Ba1—O3x | 116.82 (3) | O3xvii—Mg2—Ba1iii | 81.75 (3) |
O3iv—Ba1—O3x | 178.61 (5) | O3xviii—Mg2—Ba1iii | 98.25 (3) |
O3v—Ba1—O3x | 84.75 (2) | Ba1xix—Mg2—Ba1iii | 102.857 (2) |
O3vi—Ba1—O3x | 57.13 (3) | Ba1xx—Mg2—Ba1iii | 77.143 (2) |
O3vii—Ba1—O3x | 96.31 (3) | Ba1xxi—Mg2—Ba1iii | 102.857 (2) |
O3viii—Ba1—O3x | 135.58 (3) | Ba1xxii—Mg2—Ba1iii | 77.143 (2) |
O3ix—Ba1—O3x | 61.78 (5) | O3xiii—Mg2—Ba1xxiii | 46.48 (6) |
O3i—Ba1—O3xi | 84.75 (2) | O3xiv—Mg2—Ba1xxiii | 133.52 (6) |
O3ii—Ba1—O3xi | 116.82 (3) | O3xv—Mg2—Ba1xxiii | 43.10 (5) |
O3iii—Ba1—O3xi | 57.13 (3) | O3xvi—Mg2—Ba1xxiii | 136.90 (5) |
O3iv—Ba1—O3xi | 84.47 (2) | O3xvii—Mg2—Ba1xxiii | 98.25 (3) |
O3v—Ba1—O3xi | 178.61 (4) | O3xviii—Mg2—Ba1xxiii | 81.75 (3) |
O3vi—Ba1—O3xi | 43.92 (3) | Ba1xix—Mg2—Ba1xxiii | 77.143 (2) |
O3vii—Ba1—O3xi | 96.31 (3) | Ba1xx—Mg2—Ba1xxiii | 102.857 (2) |
O3viii—Ba1—O3xi | 61.78 (5) | Ba1xxi—Mg2—Ba1xxiii | 77.143 (2) |
O3ix—Ba1—O3xi | 122.61 (3) | Ba1xxii—Mg2—Ba1xxiii | 102.857 (2) |
O3x—Ba1—O3xi | 96.31 (3) | Ba1iii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.82 (3) | C4xxiv—O3—Mg2xxv | 139.99 (8) |
O3ii—Ba1—O3xii | 84.75 (2) | C4xxiv—O3—Ba1iii | 97.15 (9) |
O3iii—Ba1—O3xii | 84.47 (2) | Mg2xxv—O3—Ba1iii | 107.74 (7) |
O3iv—Ba1—O3xii | 57.13 (3) | C4xxiv—O3—Ba1x | 91.71 (10) |
O3v—Ba1—O3xii | 43.92 (3) | Mg2xxv—O3—Ba1x | 103.73 (7) |
O3vi—Ba1—O3xii | 178.61 (4) | Ba1iii—O3—Ba1x | 116.82 (3) |
O3vii—Ba1—O3xii | 61.78 (5) | O3xxvi—C4—O3xxvii | 119.889 (8) |
O3viii—Ba1—O3xii | 96.31 (3) | O3xxvi—C4—O3xxviii | 119.889 (8) |
O3ix—Ba1—O3xii | 96.31 (3) | O3xxvii—C4—O3xxviii | 119.889 (9) |
O3x—Ba1—O3xii | 122.61 (3) | O3xxvi—C4—Ba1xxii | 65.57 (9) |
O3xi—Ba1—O3xii | 135.58 (3) | O3xxvii—C4—Ba1xxii | 149.42 (8) |
O3xiii—Mg2—O3xiv | 180.00 (14) | O3xxviii—C4—Ba1xxii | 60.31 (9) |
O3xiii—Mg2—O3xv | 86.40 (4) | O3xxvi—C4—Ba1xx | 149.42 (8) |
O3xiv—Mg2—O3xv | 93.60 (4) | O3xxvii—C4—Ba1xx | 60.31 (9) |
O3xiii—Mg2—O3xvi | 93.60 (4) | O3xxviii—C4—Ba1xx | 65.57 (9) |
O3xiv—Mg2—O3xvi | 86.40 (4) | Ba1xxii—C4—Ba1xx | 99.09 (2) |
O3xv—Mg2—O3xvi | 180.00 (13) | O3xxvi—C4—Ba1iii | 60.31 (9) |
O3xiii—Mg2—O3xvii | 86.40 (4) | O3xxvii—C4—Ba1iii | 65.57 (9) |
O3xiv—Mg2—O3xvii | 93.60 (4) | O3xxviii—C4—Ba1iii | 149.42 (8) |
O3xv—Mg2—O3xvii | 86.40 (4) | Ba1xxii—C4—Ba1iii | 99.09 (2) |
O3xvi—Mg2—O3xvii | 93.60 (4) | Ba1xx—C4—Ba1iii | 99.09 (2) |
O3xiii—Mg2—O3xviii | 93.60 (4) | | |
Symmetry codes: (i) −x+y−2/3, y−1/3, z+1/6; (ii) y−1/3, −x+y−2/3, −z+1/3; (iii) −x−1/3, −y+1/3, −z+1/3; (iv) −y+1/3, −x−1/3, z+1/6; (v) x+1/3, x−y+2/3, z+1/6; (vi) x−y+2/3, x+1/3, −z+1/3; (vii) x−y+2/3, x−2/3, −z+1/3; (viii) x−2/3, x−y+2/3, z+1/6; (ix) −y+4/3, −x+2/3, z+1/6; (x) −x+2/3, −y+4/3, −z+1/3; (xi) y−4/3, −x+y−2/3, −z+1/3; (xii) −x+y−2/3, y−4/3, z+1/6; (xiii) x−1/3, x−y+1/3, z−1/6; (xiv) −x+1/3, −x+y−1/3, −z+1/6; (xv) −x+y−1/3, y−2/3, z−1/6; (xvi) x−y+1/3, −y+2/3, −z+1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) y−2/3, x−1/3, −z+1/6; (xix) x−2/3, y−1/3, z−1/3; (xx) −x+2/3, −y+1/3, −z+1/3; (xxi) x+1/3, y+2/3, z−1/3; (xxii) −x−1/3, −y−2/3, −z+1/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x, y+1, z; (xxv) y+1/3, x+2/3, −z+1/6; (xxvi) −x+y−1, −x, z; (xxvii) −y+1, x−y+1, z; (xxviii) x, y−1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.837 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 5014 reflections |
a = 5.0209 (1) Å | θ = 1.5–45° |
c = 16.7515 (5) Å | µ = 8.23 mm−1 |
V = 365.72 (2) Å3 | T = 370 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.026 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.7° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
5014 measured reflections | k = −10→9 |
428 independent reflections | l = −17→33 |
428 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.014 | w = 1/[σ2(Fo2) + (0.0123P)2 + 0.8639P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.033 | (Δ/σ)max < 0.001 |
S = 1.17 | Δρmax = 1.12 e Å−3 |
428 reflections | Δρmin = −0.72 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01328 (4) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01049 (15) | |
O3 | 0.85354 (13) | 0.7071 (3) | 0.25778 (8) | 0.0267 (2) | |
C4 | 0.0000 | 0.0000 | 0.26072 (11) | 0.0109 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01148 (5) | 0.01148 (5) | 0.01687 (7) | 0.00574 (2) | 0.000 | 0.000 |
Mg2 | 0.0088 (2) | 0.0088 (2) | 0.0138 (4) | 0.00441 (11) | 0.000 | 0.000 |
O3 | 0.0351 (5) | 0.0097 (3) | 0.0269 (5) | 0.00484 (17) | 0.00210 (16) | 0.0042 (3) |
C4 | 0.0105 (4) | 0.0105 (4) | 0.0116 (5) | 0.00525 (18) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9433 (7) | Mg2—O3xviii | 2.0598 (11) |
Ba1—O3ii | 2.9433 (7) | Mg2—Ba1xix | 4.0246 (1) |
Ba1—O3iii | 2.9433 (7) | Mg2—Ba1xx | 4.0246 (1) |
Ba1—O3iv | 2.9433 (7) | Mg2—Ba1xvi | 4.0246 (1) |
Ba1—O3v | 2.9433 (7) | Mg2—Ba1xxi | 4.0246 (1) |
Ba1—O3vi | 2.9433 (7) | Mg2—Ba1xxii | 4.0247 (1) |
Ba1—O3vii | 2.9433 (7) | Mg2—Ba1xxiii | 4.0247 (1) |
Ba1—O3viii | 2.9433 (7) | O3—C4xxiv | 1.2747 (11) |
Ba1—O3ix | 2.9433 (7) | O3—Mg2xxv | 2.0598 (11) |
Ba1—O3x | 2.9433 (7) | O3—Ba1xix | 2.9433 (7) |
Ba1—O3xi | 2.9433 (7) | O3—Ba1xxvi | 2.9433 (7) |
Ba1—O3xii | 2.9433 (7) | C4—O3xxvii | 1.2746 (11) |
Mg2—O3xiii | 2.0598 (11) | C4—O3xxviii | 1.2746 (11) |
Mg2—O3xiv | 2.0598 (11) | C4—O3xxix | 1.2746 (11) |
Mg2—O3xv | 2.0598 (11) | C4—Ba1xvi | 3.2993 (9) |
Mg2—O3xvi | 2.0598 (11) | C4—Ba1xix | 3.2993 (9) |
Mg2—O3xvii | 2.0598 (11) | C4—Ba1xxii | 3.2993 (9) |
| | | |
O3i—Ba1—O3ii | 180.0 | O3xiv—Mg2—O3xviii | 86.20 (5) |
O3i—Ba1—O3iii | 57.13 (4) | O3xv—Mg2—O3xviii | 93.80 (5) |
O3ii—Ba1—O3iii | 122.87 (4) | O3xvi—Mg2—O3xviii | 86.20 (5) |
O3i—Ba1—O3iv | 122.87 (4) | O3xvii—Mg2—O3xviii | 180.00 (6) |
O3ii—Ba1—O3iv | 57.13 (4) | O3xiii—Mg2—Ba1xix | 44.734 (17) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 135.266 (17) |
O3i—Ba1—O3v | 44.02 (4) | O3xv—Mg2—Ba1xix | 98.17 (4) |
O3ii—Ba1—O3v | 135.98 (4) | O3xvi—Mg2—Ba1xix | 81.83 (4) |
O3iii—Ba1—O3v | 95.54 (3) | O3xvii—Mg2—Ba1xix | 44.736 (17) |
O3iv—Ba1—O3v | 84.46 (3) | O3xviii—Mg2—Ba1xix | 135.264 (17) |
O3i—Ba1—O3vi | 135.98 (4) | O3xiii—Mg2—Ba1xx | 135.266 (17) |
O3ii—Ba1—O3vi | 44.02 (4) | O3xiv—Mg2—Ba1xx | 44.734 (17) |
O3iii—Ba1—O3vi | 84.46 (3) | O3xv—Mg2—Ba1xx | 81.83 (4) |
O3iv—Ba1—O3vi | 95.54 (3) | O3xvi—Mg2—Ba1xx | 98.17 (4) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 135.264 (17) |
O3i—Ba1—O3vii | 95.54 (3) | O3xviii—Mg2—Ba1xx | 44.736 (17) |
O3ii—Ba1—O3vii | 84.46 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 44.02 (4) | O3xiii—Mg2—Ba1xvi | 98.17 (4) |
O3iv—Ba1—O3vii | 135.98 (4) | O3xiv—Mg2—Ba1xvi | 81.83 (4) |
O3v—Ba1—O3vii | 117.07 (4) | O3xv—Mg2—Ba1xvi | 44.734 (17) |
O3vi—Ba1—O3vii | 62.93 (4) | O3xvi—Mg2—Ba1xvi | 135.266 (17) |
O3i—Ba1—O3viii | 84.46 (3) | O3xvii—Mg2—Ba1xvi | 44.736 (17) |
O3ii—Ba1—O3viii | 95.54 (3) | O3xviii—Mg2—Ba1xvi | 135.264 (17) |
O3iii—Ba1—O3viii | 135.98 (4) | Ba1xix—Mg2—Ba1xvi | 77.184 (2) |
O3iv—Ba1—O3viii | 44.02 (4) | Ba1xx—Mg2—Ba1xvi | 102.816 (2) |
O3v—Ba1—O3viii | 62.93 (4) | O3xiii—Mg2—Ba1xxi | 81.83 (4) |
O3vi—Ba1—O3viii | 117.07 (4) | O3xiv—Mg2—Ba1xxi | 98.17 (4) |
O3vii—Ba1—O3viii | 180.00 (2) | O3xv—Mg2—Ba1xxi | 135.266 (17) |
O3i—Ba1—O3ix | 95.54 (3) | O3xvi—Mg2—Ba1xxi | 44.734 (17) |
O3ii—Ba1—O3ix | 84.46 (3) | O3xvii—Mg2—Ba1xxi | 135.264 (17) |
O3iii—Ba1—O3ix | 117.07 (4) | O3xviii—Mg2—Ba1xxi | 44.736 (17) |
O3iv—Ba1—O3ix | 62.93 (4) | Ba1xix—Mg2—Ba1xxi | 102.816 (2) |
O3v—Ba1—O3ix | 57.13 (4) | Ba1xx—Mg2—Ba1xxi | 77.184 (2) |
O3vi—Ba1—O3ix | 122.87 (4) | Ba1xvi—Mg2—Ba1xxi | 180.0 |
O3vii—Ba1—O3ix | 95.54 (3) | O3xiii—Mg2—Ba1xxii | 44.736 (17) |
O3viii—Ba1—O3ix | 84.46 (3) | O3xiv—Mg2—Ba1xxii | 135.264 (17) |
O3i—Ba1—O3x | 84.46 (3) | O3xv—Mg2—Ba1xxii | 44.736 (17) |
O3ii—Ba1—O3x | 95.54 (3) | O3xvi—Mg2—Ba1xxii | 135.264 (17) |
O3iii—Ba1—O3x | 62.93 (4) | O3xvii—Mg2—Ba1xxii | 98.17 (4) |
O3iv—Ba1—O3x | 117.07 (4) | O3xviii—Mg2—Ba1xxii | 81.83 (4) |
O3v—Ba1—O3x | 122.87 (4) | Ba1xix—Mg2—Ba1xxii | 77.184 (1) |
O3vi—Ba1—O3x | 57.13 (4) | Ba1xx—Mg2—Ba1xxii | 102.816 (2) |
O3vii—Ba1—O3x | 84.46 (3) | Ba1xvi—Mg2—Ba1xxii | 77.184 (2) |
O3viii—Ba1—O3x | 95.54 (3) | Ba1xxi—Mg2—Ba1xxii | 102.816 (2) |
O3ix—Ba1—O3x | 180.0 | O3xiii—Mg2—Ba1xxiii | 135.264 (17) |
O3i—Ba1—O3xi | 62.93 (4) | O3xiv—Mg2—Ba1xxiii | 44.736 (17) |
O3ii—Ba1—O3xi | 117.07 (4) | O3xv—Mg2—Ba1xxiii | 135.264 (17) |
O3iii—Ba1—O3xi | 84.46 (3) | O3xvi—Mg2—Ba1xxiii | 44.736 (17) |
O3iv—Ba1—O3xi | 95.54 (3) | O3xvii—Mg2—Ba1xxiii | 81.83 (4) |
O3v—Ba1—O3xi | 84.46 (3) | O3xviii—Mg2—Ba1xxiii | 98.17 (4) |
O3vi—Ba1—O3xi | 95.54 (3) | Ba1xix—Mg2—Ba1xxiii | 102.816 (2) |
O3vii—Ba1—O3xi | 122.87 (4) | Ba1xx—Mg2—Ba1xxiii | 77.184 (1) |
O3viii—Ba1—O3xi | 57.13 (4) | Ba1xvi—Mg2—Ba1xxiii | 102.816 (2) |
O3ix—Ba1—O3xi | 135.98 (5) | Ba1xxi—Mg2—Ba1xxiii | 77.184 (2) |
O3x—Ba1—O3xi | 44.02 (4) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 117.07 (4) | C4xxiv—O3—Mg2xxv | 139.88 (12) |
O3ii—Ba1—O3xii | 62.93 (4) | C4xxiv—O3—Ba1xix | 94.57 (5) |
O3iii—Ba1—O3xii | 95.54 (3) | Mg2xxv—O3—Ba1xix | 105.76 (3) |
O3iv—Ba1—O3xii | 84.46 (3) | C4xxiv—O3—Ba1xxvi | 94.57 (5) |
O3v—Ba1—O3xii | 95.54 (3) | Mg2xxv—O3—Ba1xxvi | 105.76 (3) |
O3vi—Ba1—O3xii | 84.46 (3) | Ba1xix—O3—Ba1xxvi | 117.06 (4) |
O3vii—Ba1—O3xii | 57.13 (4) | O3xxvii—C4—O3xxviii | 119.852 (14) |
O3viii—Ba1—O3xii | 122.87 (4) | O3xxvii—C4—O3xxix | 119.852 (14) |
O3ix—Ba1—O3xii | 44.02 (4) | O3xxviii—C4—O3xxix | 119.852 (14) |
O3x—Ba1—O3xii | 135.98 (5) | O3xxvii—C4—Ba1xvi | 62.78 (5) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xvi | 149.26 (12) |
O3xiii—Mg2—O3xiv | 180.00 (6) | O3xxix—C4—Ba1xvi | 62.78 (5) |
O3xiii—Mg2—O3xv | 86.20 (5) | O3xxvii—C4—Ba1xix | 149.26 (12) |
O3xiv—Mg2—O3xv | 93.80 (5) | O3xxviii—C4—Ba1xix | 62.78 (5) |
O3xiii—Mg2—O3xvi | 93.80 (5) | O3xxix—C4—Ba1xix | 62.78 (5) |
O3xiv—Mg2—O3xvi | 86.20 (5) | Ba1xvi—C4—Ba1xix | 99.09 (4) |
O3xv—Mg2—O3xvi | 180.00 (7) | O3xxvii—C4—Ba1xxii | 62.78 (5) |
O3xiii—Mg2—O3xvii | 86.20 (5) | O3xxviii—C4—Ba1xxii | 62.78 (5) |
O3xiv—Mg2—O3xvii | 93.80 (5) | O3xxix—C4—Ba1xxii | 149.26 (12) |
O3xv—Mg2—O3xvii | 86.20 (5) | Ba1xvi—C4—Ba1xxii | 99.09 (4) |
O3xvi—Mg2—O3xvii | 93.80 (5) | Ba1xix—C4—Ba1xxii | 99.09 (4) |
O3xiii—Mg2—O3xviii | 93.80 (5) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) −x+2/3, −y+1/3, −z+1/3; (xvi) x−2/3, y−1/3, z−1/3; (xvii) x−y−1/3, x−2/3, −z+1/3; (xviii) −x+y+1/3, −x+2/3, z−1/3; (xix) x+1/3, y+2/3, z−1/3; (xx) x−1/3, y−2/3, z−2/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x+1/3, y−1/3, z−1/3; (xxiii) x−1/3, y+1/3, z−2/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.826 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 5028 reflections |
a = 5.0214 (2) Å | θ = 1.5–45° |
c = 16.7931 (6) Å | µ = 8.21 mm−1 |
V = 366.70 (3) Å3 | T = 380 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.029 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.5°, θmin = 3.6° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
5028 measured reflections | k = −10→9 |
427 independent reflections | l = −32→17 |
427 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.015 | w = 1/[σ2(Fo2) + (0.0098P)2 + 0.8518P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.030 | (Δ/σ)max < 0.001 |
S = 1.14 | Δρmax = 1.22 e Å−3 |
427 reflections | Δρmin = −0.56 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01337 (4) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01058 (14) | |
O3 | 0.85362 (12) | 0.7072 (2) | 0.25778 (7) | 0.0268 (2) | |
C4 | 0.0000 | 0.0000 | 0.26077 (10) | 0.0109 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01179 (4) | 0.01179 (4) | 0.01654 (6) | 0.00590 (2) | 0.000 | 0.000 |
Mg2 | 0.0090 (2) | 0.0090 (2) | 0.0137 (3) | 0.00450 (10) | 0.000 | 0.000 |
O3 | 0.0356 (5) | 0.0100 (3) | 0.0263 (4) | 0.00499 (16) | 0.00209 (15) | 0.0042 (3) |
C4 | 0.0107 (3) | 0.0107 (3) | 0.0113 (5) | 0.00533 (16) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9455 (6) | Mg2—O3xviii | 2.0625 (10) |
Ba1—O3ii | 2.9455 (6) | Mg2—Ba1xix | 4.0297 (1) |
Ba1—O3iii | 2.9455 (6) | Mg2—Ba1xx | 4.0297 (1) |
Ba1—O3iv | 2.9455 (6) | Mg2—Ba1xvi | 4.0297 (1) |
Ba1—O3v | 2.9455 (6) | Mg2—Ba1xxi | 4.0297 (1) |
Ba1—O3vi | 2.9455 (6) | Mg2—Ba1xxii | 4.0297 (1) |
Ba1—O3vii | 2.9455 (6) | Mg2—Ba1xxiii | 4.0297 (1) |
Ba1—O3viii | 2.9455 (6) | O3—C4xxiv | 1.2741 (11) |
Ba1—O3ix | 2.9455 (6) | O3—Mg2xxv | 2.0624 (10) |
Ba1—O3x | 2.9455 (6) | O3—Ba1xix | 2.9455 (6) |
Ba1—O3xi | 2.9455 (6) | O3—Ba1xxvi | 2.9456 (6) |
Ba1—O3xii | 2.9455 (6) | C4—O3xxvii | 1.2741 (11) |
Mg2—O3xiii | 2.0624 (10) | C4—O3xxviii | 1.2741 (11) |
Mg2—O3xiv | 2.0624 (10) | C4—O3xxix | 1.2741 (11) |
Mg2—O3xv | 2.0624 (10) | C4—Ba1xvi | 3.3019 (8) |
Mg2—O3xvi | 2.0624 (10) | C4—Ba1xix | 3.3019 (8) |
Mg2—O3xvii | 2.0625 (10) | C4—Ba1xxii | 3.3019 (8) |
| | | |
O3i—Ba1—O3ii | 180.0 | O3xiv—Mg2—O3xviii | 86.12 (5) |
O3i—Ba1—O3iii | 43.96 (4) | O3xv—Mg2—O3xviii | 93.88 (5) |
O3ii—Ba1—O3iii | 136.04 (4) | O3xvi—Mg2—O3xviii | 86.12 (5) |
O3i—Ba1—O3iv | 136.04 (4) | O3xvii—Mg2—O3xviii | 180.00 (5) |
O3ii—Ba1—O3iv | 43.96 (4) | O3xiii—Mg2—Ba1xix | 44.692 (15) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 135.308 (15) |
O3i—Ba1—O3v | 57.12 (4) | O3xv—Mg2—Ba1xix | 98.04 (3) |
O3ii—Ba1—O3v | 122.88 (4) | O3xvi—Mg2—Ba1xix | 81.96 (3) |
O3iii—Ba1—O3v | 95.46 (3) | O3xvii—Mg2—Ba1xix | 44.694 (15) |
O3iv—Ba1—O3v | 84.54 (3) | O3xviii—Mg2—Ba1xix | 135.306 (15) |
O3i—Ba1—O3vi | 122.88 (4) | O3xiii—Mg2—Ba1xx | 135.308 (15) |
O3ii—Ba1—O3vi | 57.12 (4) | O3xiv—Mg2—Ba1xx | 44.692 (15) |
O3iii—Ba1—O3vi | 84.54 (3) | O3xv—Mg2—Ba1xx | 81.96 (3) |
O3iv—Ba1—O3vi | 95.46 (3) | O3xvi—Mg2—Ba1xx | 98.04 (3) |
O3v—Ba1—O3vi | 180.00 (4) | O3xvii—Mg2—Ba1xx | 135.306 (15) |
O3i—Ba1—O3vii | 116.94 (4) | O3xviii—Mg2—Ba1xx | 44.694 (15) |
O3ii—Ba1—O3vii | 63.06 (4) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 95.46 (3) | O3xiii—Mg2—Ba1xvi | 98.04 (3) |
O3iv—Ba1—O3vii | 84.54 (3) | O3xiv—Mg2—Ba1xvi | 81.96 (3) |
O3v—Ba1—O3vii | 95.46 (3) | O3xv—Mg2—Ba1xvi | 44.692 (15) |
O3vi—Ba1—O3vii | 84.54 (3) | O3xvi—Mg2—Ba1xvi | 135.308 (15) |
O3i—Ba1—O3viii | 63.06 (4) | O3xvii—Mg2—Ba1xvi | 44.694 (15) |
O3ii—Ba1—O3viii | 116.94 (4) | O3xviii—Mg2—Ba1xvi | 135.306 (15) |
O3iii—Ba1—O3viii | 84.54 (3) | Ba1xix—Mg2—Ba1xvi | 77.079 (2) |
O3iv—Ba1—O3viii | 95.46 (3) | Ba1xx—Mg2—Ba1xvi | 102.921 (2) |
O3v—Ba1—O3viii | 84.54 (3) | O3xiii—Mg2—Ba1xxi | 81.96 (3) |
O3vi—Ba1—O3viii | 95.46 (3) | O3xiv—Mg2—Ba1xxi | 98.04 (3) |
O3vii—Ba1—O3viii | 180.0 | O3xv—Mg2—Ba1xxi | 135.308 (15) |
O3i—Ba1—O3ix | 84.54 (3) | O3xvi—Mg2—Ba1xxi | 44.692 (15) |
O3ii—Ba1—O3ix | 95.46 (3) | O3xvii—Mg2—Ba1xxi | 135.306 (15) |
O3iii—Ba1—O3ix | 63.06 (4) | O3xviii—Mg2—Ba1xxi | 44.694 (15) |
O3iv—Ba1—O3ix | 116.94 (4) | Ba1xix—Mg2—Ba1xxi | 102.921 (2) |
O3v—Ba1—O3ix | 136.04 (4) | Ba1xx—Mg2—Ba1xxi | 77.079 (2) |
O3vi—Ba1—O3ix | 43.96 (4) | Ba1xvi—Mg2—Ba1xxi | 180.0 |
O3vii—Ba1—O3ix | 122.88 (4) | O3xiii—Mg2—Ba1xxii | 44.695 (15) |
O3viii—Ba1—O3ix | 57.12 (4) | O3xiv—Mg2—Ba1xxii | 135.305 (15) |
O3i—Ba1—O3x | 95.46 (3) | O3xv—Mg2—Ba1xxii | 44.695 (15) |
O3ii—Ba1—O3x | 84.54 (3) | O3xvi—Mg2—Ba1xxii | 135.305 (15) |
O3iii—Ba1—O3x | 57.12 (4) | O3xvii—Mg2—Ba1xxii | 98.04 (3) |
O3iv—Ba1—O3x | 122.88 (4) | O3xviii—Mg2—Ba1xxii | 81.96 (3) |
O3v—Ba1—O3x | 116.94 (4) | Ba1xix—Mg2—Ba1xxii | 77.079 (2) |
O3vi—Ba1—O3x | 63.06 (4) | Ba1xx—Mg2—Ba1xxii | 102.921 (2) |
O3vii—Ba1—O3x | 43.96 (4) | Ba1xvi—Mg2—Ba1xxii | 77.079 (2) |
O3viii—Ba1—O3x | 136.04 (4) | Ba1xxi—Mg2—Ba1xxii | 102.921 (2) |
O3ix—Ba1—O3x | 84.54 (3) | O3xiii—Mg2—Ba1xxiii | 135.305 (15) |
O3i—Ba1—O3xi | 95.46 (3) | O3xiv—Mg2—Ba1xxiii | 44.695 (15) |
O3ii—Ba1—O3xi | 84.54 (3) | O3xv—Mg2—Ba1xxiii | 135.305 (15) |
O3iii—Ba1—O3xi | 116.94 (4) | O3xvi—Mg2—Ba1xxiii | 44.695 (15) |
O3iv—Ba1—O3xi | 63.06 (4) | O3xvii—Mg2—Ba1xxiii | 81.96 (3) |
O3v—Ba1—O3xi | 43.96 (4) | O3xviii—Mg2—Ba1xxiii | 98.04 (3) |
O3vi—Ba1—O3xi | 136.04 (4) | Ba1xix—Mg2—Ba1xxiii | 102.921 (2) |
O3vii—Ba1—O3xi | 57.12 (4) | Ba1xx—Mg2—Ba1xxiii | 77.079 (2) |
O3viii—Ba1—O3xi | 122.88 (4) | Ba1xvi—Mg2—Ba1xxiii | 102.921 (2) |
O3ix—Ba1—O3xi | 180.0 | Ba1xxi—Mg2—Ba1xxiii | 77.079 (2) |
O3x—Ba1—O3xi | 95.46 (3) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 84.54 (3) | C4xxiv—O3—Mg2xxv | 139.78 (11) |
O3ii—Ba1—O3xii | 95.46 (3) | C4xxiv—O3—Ba1xix | 94.61 (5) |
O3iii—Ba1—O3xii | 122.88 (4) | Mg2xxv—O3—Ba1xix | 105.80 (3) |
O3iv—Ba1—O3xii | 57.12 (4) | C4xxiv—O3—Ba1xxvi | 94.61 (5) |
O3v—Ba1—O3xii | 63.06 (4) | Mg2xxv—O3—Ba1xxvi | 105.80 (3) |
O3vi—Ba1—O3xii | 116.94 (4) | Ba1xix—O3—Ba1xxvi | 116.94 (4) |
O3vii—Ba1—O3xii | 136.04 (4) | O3xxvii—C4—O3xxviii | 119.847 (13) |
O3viii—Ba1—O3xii | 43.96 (4) | O3xxvii—C4—O3xxix | 119.847 (13) |
O3ix—Ba1—O3xii | 95.46 (3) | O3xxviii—C4—O3xxix | 119.844 (13) |
O3x—Ba1—O3xii | 180.0 | O3xxvii—C4—Ba1xvi | 62.77 (4) |
O3xi—Ba1—O3xii | 84.54 (3) | O3xxviii—C4—Ba1xvi | 62.77 (4) |
O3xiii—Mg2—O3xiv | 180.00 (5) | O3xxix—C4—Ba1xvi | 149.14 (11) |
O3xiii—Mg2—O3xv | 86.12 (5) | O3xxvii—C4—Ba1xix | 62.77 (4) |
O3xiv—Mg2—O3xv | 93.88 (5) | O3xxviii—C4—Ba1xix | 149.14 (11) |
O3xiii—Mg2—O3xvi | 93.88 (5) | O3xxix—C4—Ba1xix | 62.77 (4) |
O3xiv—Mg2—O3xvi | 86.12 (5) | Ba1xvi—C4—Ba1xix | 99.00 (3) |
O3xv—Mg2—O3xvi | 180.00 (7) | O3xxvii—C4—Ba1xxii | 149.14 (11) |
O3xiii—Mg2—O3xvii | 86.12 (5) | O3xxviii—C4—Ba1xxii | 62.77 (4) |
O3xiv—Mg2—O3xvii | 93.88 (5) | O3xxix—C4—Ba1xxii | 62.77 (4) |
O3xv—Mg2—O3xvii | 86.12 (5) | Ba1xvi—C4—Ba1xxii | 99.00 (3) |
O3xvi—Mg2—O3xvii | 93.88 (5) | Ba1xix—C4—Ba1xxii | 99.00 (3) |
O3xiii—Mg2—O3xviii | 93.88 (5) | | |
Symmetry codes: (i) x−y−2/3, x−4/3, −z+2/3; (ii) −x+y+2/3, −x+4/3, z+1/3; (iii) −x+1/3, −y+2/3, −z+2/3; (iv) x−1/3, y−2/3, z+1/3; (v) y−2/3, −x+y−1/3, −z+2/3; (vi) −y+2/3, x−y+1/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) x−4/3, y−2/3, z+1/3; (x) y−2/3, −x+y+2/3, −z+2/3; (xi) −x+4/3, −y+2/3, −z+2/3; (xii) −y+2/3, x−y−2/3, z+1/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) −x+2/3, −y+1/3, −z+1/3; (xvi) x−2/3, y−1/3, z−1/3; (xvii) x−y−1/3, x−2/3, −z+1/3; (xviii) −x+y+1/3, −x+2/3, z−1/3; (xix) x+1/3, y+2/3, z−1/3; (xx) x−1/3, y−2/3, z−2/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x+1/3, y−1/3, z−1/3; (xxiii) x−1/3, y+1/3, z−2/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) −x+y, −x+1, z; (xxviii) x−1, y−1, z; (xxix) −y+1, x−y, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.829 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 5088 reflections |
a = 5.0206 (2) Å | θ = 1.5–45° |
c = 16.7875 (6) Å | µ = 8.21 mm−1 |
V = 366.46 (3) Å3 | T = 390 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.028 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 3.6° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
5088 measured reflections | k = −10→9 |
428 independent reflections | l = −33→17 |
428 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.014 | w = 1/[σ2(Fo2) + (0.0092P)2 + 0.9072P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.030 | (Δ/σ)max < 0.001 |
S = 1.14 | Δρmax = 1.12 e Å−3 |
428 reflections | Δρmin = −0.61 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01363 (4) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01081 (14) | |
O3 | 0.85369 (12) | 0.7074 (2) | 0.25776 (7) | 0.0272 (2) | |
C4 | 0.0000 | 0.0000 | 0.26060 (10) | 0.0112 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01199 (5) | 0.01199 (5) | 0.01689 (7) | 0.00600 (2) | 0.000 | 0.000 |
Mg2 | 0.0093 (2) | 0.0093 (2) | 0.0138 (3) | 0.00466 (10) | 0.000 | 0.000 |
O3 | 0.0361 (5) | 0.0102 (3) | 0.0267 (4) | 0.00512 (16) | 0.00206 (16) | 0.0041 (3) |
C4 | 0.0108 (3) | 0.0108 (3) | 0.0119 (5) | 0.00541 (17) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9447 (6) | Mg2—O3xviii | 2.0627 (11) |
Ba1—O3ii | 2.9447 (6) | Mg2—Ba1xix | 4.0287 (1) |
Ba1—O3iii | 2.9447 (6) | Mg2—Ba1xx | 4.0287 (1) |
Ba1—O3iv | 2.9447 (6) | Mg2—Ba1xvi | 4.0287 (1) |
Ba1—O3v | 2.9448 (6) | Mg2—Ba1xxi | 4.0287 (1) |
Ba1—O3vi | 2.9448 (6) | Mg2—Ba1xxii | 4.0287 (1) |
Ba1—O3vii | 2.9447 (6) | Mg2—Ba1xxiii | 4.0287 (1) |
Ba1—O3viii | 2.9447 (6) | O3—C4xxiv | 1.2732 (11) |
Ba1—O3ix | 2.9448 (6) | O3—Mg2xxv | 2.0627 (11) |
Ba1—O3x | 2.9448 (6) | O3—Ba1xix | 2.9447 (6) |
Ba1—O3xi | 2.9448 (6) | O3—Ba1xxvi | 2.9448 (6) |
Ba1—O3xii | 2.9448 (6) | C4—O3xxvii | 1.2732 (11) |
Mg2—O3xiii | 2.0627 (11) | C4—O3xxviii | 1.2732 (11) |
Mg2—O3xiv | 2.0627 (11) | C4—O3xxix | 1.2732 (11) |
Mg2—O3xv | 2.0627 (11) | C4—Ba1xvi | 3.2998 (8) |
Mg2—O3xvi | 2.0627 (11) | C4—Ba1xix | 3.2998 (8) |
Mg2—O3xvii | 2.0627 (11) | C4—Ba1xxii | 3.2998 (8) |
| | | |
O3i—Ba1—O3ii | 180.00 (4) | O3xiv—Mg2—O3xviii | 86.13 (5) |
O3i—Ba1—O3iii | 57.15 (4) | O3xv—Mg2—O3xviii | 93.87 (5) |
O3ii—Ba1—O3iii | 122.85 (4) | O3xvi—Mg2—O3xviii | 86.13 (5) |
O3i—Ba1—O3iv | 122.85 (4) | O3xvii—Mg2—O3xviii | 180.00 (5) |
O3ii—Ba1—O3iv | 57.15 (4) | O3xiii—Mg2—Ba1xix | 44.697 (16) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 135.303 (16) |
O3i—Ba1—O3v | 43.95 (4) | O3xv—Mg2—Ba1xix | 98.05 (3) |
O3ii—Ba1—O3v | 136.05 (4) | O3xvi—Mg2—Ba1xix | 81.95 (3) |
O3iii—Ba1—O3v | 95.48 (3) | O3xvii—Mg2—Ba1xix | 44.699 (15) |
O3iv—Ba1—O3v | 84.52 (3) | O3xviii—Mg2—Ba1xix | 135.301 (15) |
O3i—Ba1—O3vi | 136.05 (4) | O3xiii—Mg2—Ba1xx | 135.303 (16) |
O3ii—Ba1—O3vi | 43.95 (4) | O3xiv—Mg2—Ba1xx | 44.697 (16) |
O3iii—Ba1—O3vi | 84.52 (3) | O3xv—Mg2—Ba1xx | 81.95 (3) |
O3iv—Ba1—O3vi | 95.48 (3) | O3xvi—Mg2—Ba1xx | 98.05 (3) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 135.301 (15) |
O3i—Ba1—O3vii | 95.48 (3) | O3xviii—Mg2—Ba1xx | 44.699 (15) |
O3ii—Ba1—O3vii | 84.52 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.95 (4) | O3xiii—Mg2—Ba1xvi | 98.05 (3) |
O3iv—Ba1—O3vii | 136.05 (4) | O3xiv—Mg2—Ba1xvi | 81.95 (3) |
O3v—Ba1—O3vii | 116.96 (4) | O3xv—Mg2—Ba1xvi | 44.697 (16) |
O3vi—Ba1—O3vii | 63.04 (4) | O3xvi—Mg2—Ba1xvi | 135.303 (16) |
O3i—Ba1—O3viii | 84.52 (3) | O3xvii—Mg2—Ba1xvi | 44.699 (16) |
O3ii—Ba1—O3viii | 95.48 (3) | O3xviii—Mg2—Ba1xvi | 135.301 (16) |
O3iii—Ba1—O3viii | 136.05 (4) | Ba1xix—Mg2—Ba1xvi | 77.087 (2) |
O3iv—Ba1—O3viii | 43.95 (4) | Ba1xx—Mg2—Ba1xvi | 102.913 (2) |
O3v—Ba1—O3viii | 63.04 (4) | O3xiii—Mg2—Ba1xxi | 81.95 (3) |
O3vi—Ba1—O3viii | 116.96 (4) | O3xiv—Mg2—Ba1xxi | 98.05 (3) |
O3vii—Ba1—O3viii | 180.0 | O3xv—Mg2—Ba1xxi | 135.303 (16) |
O3i—Ba1—O3ix | 95.48 (3) | O3xvi—Mg2—Ba1xxi | 44.697 (16) |
O3ii—Ba1—O3ix | 84.52 (3) | O3xvii—Mg2—Ba1xxi | 135.301 (16) |
O3iii—Ba1—O3ix | 116.96 (4) | O3xviii—Mg2—Ba1xxi | 44.699 (16) |
O3iv—Ba1—O3ix | 63.04 (4) | Ba1xix—Mg2—Ba1xxi | 102.913 (2) |
O3v—Ba1—O3ix | 57.15 (4) | Ba1xx—Mg2—Ba1xxi | 77.087 (2) |
O3vi—Ba1—O3ix | 122.85 (4) | Ba1xvi—Mg2—Ba1xxi | 180.0 |
O3vii—Ba1—O3ix | 95.48 (3) | O3xiii—Mg2—Ba1xxii | 44.699 (15) |
O3viii—Ba1—O3ix | 84.52 (3) | O3xiv—Mg2—Ba1xxii | 135.301 (15) |
O3i—Ba1—O3x | 84.52 (3) | O3xv—Mg2—Ba1xxii | 44.699 (15) |
O3ii—Ba1—O3x | 95.48 (3) | O3xvi—Mg2—Ba1xxii | 135.301 (15) |
O3iii—Ba1—O3x | 63.04 (4) | O3xvii—Mg2—Ba1xxii | 98.06 (3) |
O3iv—Ba1—O3x | 116.96 (4) | O3xviii—Mg2—Ba1xxii | 81.94 (3) |
O3v—Ba1—O3x | 122.85 (4) | Ba1xix—Mg2—Ba1xxii | 77.087 (2) |
O3vi—Ba1—O3x | 57.15 (4) | Ba1xx—Mg2—Ba1xxii | 102.913 (2) |
O3vii—Ba1—O3x | 84.52 (3) | Ba1xvi—Mg2—Ba1xxii | 77.087 (2) |
O3viii—Ba1—O3x | 95.48 (3) | Ba1xxi—Mg2—Ba1xxii | 102.913 (2) |
O3ix—Ba1—O3x | 180.00 (4) | O3xiii—Mg2—Ba1xxiii | 135.301 (15) |
O3i—Ba1—O3xi | 63.04 (4) | O3xiv—Mg2—Ba1xxiii | 44.699 (15) |
O3ii—Ba1—O3xi | 116.96 (4) | O3xv—Mg2—Ba1xxiii | 135.301 (15) |
O3iii—Ba1—O3xi | 84.52 (3) | O3xvi—Mg2—Ba1xxiii | 44.699 (15) |
O3iv—Ba1—O3xi | 95.48 (3) | O3xvii—Mg2—Ba1xxiii | 81.94 (3) |
O3v—Ba1—O3xi | 84.52 (3) | O3xviii—Mg2—Ba1xxiii | 98.06 (3) |
O3vi—Ba1—O3xi | 95.48 (3) | Ba1xix—Mg2—Ba1xxiii | 102.913 (2) |
O3vii—Ba1—O3xi | 122.85 (4) | Ba1xx—Mg2—Ba1xxiii | 77.087 (2) |
O3viii—Ba1—O3xi | 57.15 (4) | Ba1xvi—Mg2—Ba1xxiii | 102.913 (2) |
O3ix—Ba1—O3xi | 136.05 (4) | Ba1xxi—Mg2—Ba1xxiii | 77.087 (2) |
O3x—Ba1—O3xi | 43.95 (4) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.96 (4) | C4xxiv—O3—Mg2xxv | 139.90 (11) |
O3ii—Ba1—O3xii | 63.04 (4) | C4xxiv—O3—Ba1xix | 94.56 (5) |
O3iii—Ba1—O3xii | 95.48 (3) | Mg2xxv—O3—Ba1xix | 105.78 (3) |
O3iv—Ba1—O3xii | 84.52 (3) | C4xxiv—O3—Ba1xxvi | 94.56 (5) |
O3v—Ba1—O3xii | 95.48 (3) | Mg2xxv—O3—Ba1xxvi | 105.78 (3) |
O3vi—Ba1—O3xii | 84.52 (3) | Ba1xix—O3—Ba1xxvi | 116.96 (4) |
O3vii—Ba1—O3xii | 57.15 (4) | O3xxvii—C4—O3xxviii | 119.861 (13) |
O3viii—Ba1—O3xii | 122.85 (4) | O3xxvii—C4—O3xxix | 119.861 (13) |
O3ix—Ba1—O3xii | 43.95 (4) | O3xxviii—C4—O3xxix | 119.861 (13) |
O3x—Ba1—O3xii | 136.05 (4) | O3xxvii—C4—Ba1xvi | 62.82 (4) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xvi | 149.31 (12) |
O3xiii—Mg2—O3xiv | 180.00 (5) | O3xxix—C4—Ba1xvi | 62.82 (4) |
O3xiii—Mg2—O3xv | 86.13 (5) | O3xxvii—C4—Ba1xix | 149.31 (12) |
O3xiv—Mg2—O3xv | 93.87 (5) | O3xxviii—C4—Ba1xix | 62.82 (4) |
O3xiii—Mg2—O3xvi | 93.87 (5) | O3xxix—C4—Ba1xix | 62.82 (4) |
O3xiv—Mg2—O3xvi | 86.13 (5) | Ba1xvi—C4—Ba1xix | 99.06 (3) |
O3xv—Mg2—O3xvi | 180.00 (7) | O3xxvii—C4—Ba1xxii | 62.82 (4) |
O3xiii—Mg2—O3xvii | 86.13 (5) | O3xxviii—C4—Ba1xxii | 62.82 (4) |
O3xiv—Mg2—O3xvii | 93.87 (5) | O3xxix—C4—Ba1xxii | 149.31 (12) |
O3xv—Mg2—O3xvii | 86.13 (5) | Ba1xvi—C4—Ba1xxii | 99.06 (3) |
O3xvi—Mg2—O3xvii | 93.87 (5) | Ba1xix—C4—Ba1xxii | 99.06 (3) |
O3xiii—Mg2—O3xviii | 93.87 (5) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) −x+2/3, −y+1/3, −z+1/3; (xvi) x−2/3, y−1/3, z−1/3; (xvii) x−y−1/3, x−2/3, −z+1/3; (xviii) −x+y+1/3, −x+2/3, z−1/3; (xix) x+1/3, y+2/3, z−1/3; (xx) x−1/3, y−2/3, z−2/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x+1/3, y−1/3, z−1/3; (xxiii) x−1/3, y+1/3, z−2/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.824 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 5074 reflections |
a = 5.0217 (2) Å | θ = 1.5–45° |
c = 16.8037 (6) Å | µ = 8.20 mm−1 |
V = 366.98 (3) Å3 | T = 399 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.029 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.5°, θmin = 3.6° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
5074 measured reflections | k = −10→9 |
429 independent reflections | l = −33→17 |
429 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.014 | w = 1/[σ2(Fo2) + (0.0116P)2 + 0.924P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.032 | (Δ/σ)max < 0.001 |
S = 1.12 | Δρmax = 1.27 e Å−3 |
429 reflections | Δρmin = −0.68 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01395 (4) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01121 (15) | |
O3 | 0.85358 (13) | 0.7072 (3) | 0.25775 (7) | 0.0277 (2) | |
C4 | 0.0000 | 0.0000 | 0.26075 (11) | 0.0113 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01227 (5) | 0.01227 (5) | 0.01733 (7) | 0.00613 (2) | 0.000 | 0.000 |
Mg2 | 0.0096 (2) | 0.0096 (2) | 0.0145 (4) | 0.00479 (11) | 0.000 | 0.000 |
O3 | 0.0367 (5) | 0.0104 (3) | 0.0271 (4) | 0.00521 (17) | 0.00210 (16) | 0.0042 (3) |
C4 | 0.0109 (3) | 0.0109 (3) | 0.0123 (5) | 0.00543 (17) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9458 (7) | Mg2—O3xviii | 2.0631 (11) |
Ba1—O3ii | 2.9458 (7) | Mg2—Ba1xix | 4.0310 (1) |
Ba1—O3iii | 2.9458 (7) | Mg2—Ba1xx | 4.0310 (1) |
Ba1—O3iv | 2.9458 (7) | Mg2—Ba1xxi | 4.0310 (1) |
Ba1—O3v | 2.9458 (7) | Mg2—Ba1xviii | 4.0310 (1) |
Ba1—O3vi | 2.9458 (7) | Mg2—Ba1xxii | 4.0310 (1) |
Ba1—O3vii | 2.9458 (7) | Mg2—Ba1xxiii | 4.0310 (1) |
Ba1—O3viii | 2.9458 (7) | O3—C4xxiv | 1.2745 (11) |
Ba1—O3ix | 2.9458 (7) | O3—Mg2xxv | 2.0631 (11) |
Ba1—O3x | 2.9458 (7) | O3—Ba1xx | 2.9458 (7) |
Ba1—O3xi | 2.9458 (7) | O3—Ba1xxvi | 2.9458 (7) |
Ba1—O3xii | 2.9458 (7) | C4—O3xxvii | 1.2745 (11) |
Mg2—O3xiii | 2.0631 (11) | C4—O3xxviii | 1.2745 (11) |
Mg2—O3xiv | 2.0631 (11) | C4—O3xxix | 1.2746 (11) |
Mg2—O3xv | 2.0631 (11) | C4—Ba1xviii | 3.3023 (9) |
Mg2—O3xvi | 2.0631 (11) | C4—Ba1xx | 3.3023 (9) |
Mg2—O3xvii | 2.0631 (11) | C4—Ba1xxiii | 3.3023 (9) |
| | | |
O3i—Ba1—O3ii | 180.0 | O3xiv—Mg2—O3xviii | 86.07 (5) |
O3i—Ba1—O3iii | 57.10 (4) | O3xv—Mg2—O3xviii | 93.93 (5) |
O3ii—Ba1—O3iii | 122.90 (4) | O3xvi—Mg2—O3xviii | 86.07 (5) |
O3i—Ba1—O3iv | 122.90 (4) | O3xvii—Mg2—O3xviii | 180.00 (6) |
O3ii—Ba1—O3iv | 57.10 (4) | O3xiii—Mg2—Ba1xix | 135.327 (16) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 44.673 (16) |
O3i—Ba1—O3v | 43.98 (4) | O3xv—Mg2—Ba1xix | 135.327 (16) |
O3ii—Ba1—O3v | 136.02 (4) | O3xvi—Mg2—Ba1xix | 44.673 (16) |
O3iii—Ba1—O3v | 95.46 (3) | O3xvii—Mg2—Ba1xix | 82.01 (4) |
O3iv—Ba1—O3v | 84.54 (3) | O3xviii—Mg2—Ba1xix | 97.99 (4) |
O3i—Ba1—O3vi | 136.02 (4) | O3xiii—Mg2—Ba1xx | 44.673 (16) |
O3ii—Ba1—O3vi | 43.98 (4) | O3xiv—Mg2—Ba1xx | 135.327 (16) |
O3iii—Ba1—O3vi | 84.54 (3) | O3xv—Mg2—Ba1xx | 44.673 (16) |
O3iv—Ba1—O3vi | 95.46 (3) | O3xvi—Mg2—Ba1xx | 135.327 (16) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 97.99 (4) |
O3i—Ba1—O3vii | 95.46 (3) | O3xviii—Mg2—Ba1xx | 82.01 (4) |
O3ii—Ba1—O3vii | 84.54 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.98 (4) | O3xiii—Mg2—Ba1xxi | 82.01 (4) |
O3iv—Ba1—O3vii | 136.02 (4) | O3xiv—Mg2—Ba1xxi | 97.99 (4) |
O3v—Ba1—O3vii | 116.94 (4) | O3xv—Mg2—Ba1xxi | 135.327 (16) |
O3vi—Ba1—O3vii | 63.06 (4) | O3xvi—Mg2—Ba1xxi | 44.673 (16) |
O3i—Ba1—O3viii | 84.54 (3) | O3xvii—Mg2—Ba1xxi | 135.327 (16) |
O3ii—Ba1—O3viii | 95.46 (3) | O3xviii—Mg2—Ba1xxi | 44.673 (16) |
O3iii—Ba1—O3viii | 136.02 (4) | Ba1xix—Mg2—Ba1xxi | 77.054 (2) |
O3iv—Ba1—O3viii | 43.98 (4) | Ba1xx—Mg2—Ba1xxi | 102.946 (2) |
O3v—Ba1—O3viii | 63.06 (4) | O3xiii—Mg2—Ba1xviii | 97.99 (4) |
O3vi—Ba1—O3viii | 116.94 (4) | O3xiv—Mg2—Ba1xviii | 82.01 (4) |
O3vii—Ba1—O3viii | 180.0 | O3xv—Mg2—Ba1xviii | 44.673 (16) |
O3i—Ba1—O3ix | 95.46 (3) | O3xvi—Mg2—Ba1xviii | 135.327 (16) |
O3ii—Ba1—O3ix | 84.54 (3) | O3xvii—Mg2—Ba1xviii | 44.673 (16) |
O3iii—Ba1—O3ix | 116.94 (4) | O3xviii—Mg2—Ba1xviii | 135.327 (16) |
O3iv—Ba1—O3ix | 63.06 (4) | Ba1xix—Mg2—Ba1xviii | 102.946 (2) |
O3v—Ba1—O3ix | 57.10 (4) | Ba1xx—Mg2—Ba1xviii | 77.054 (2) |
O3vi—Ba1—O3ix | 122.90 (4) | Ba1xxi—Mg2—Ba1xviii | 180.0 |
O3vii—Ba1—O3ix | 95.46 (3) | O3xiii—Mg2—Ba1xxii | 135.327 (16) |
O3viii—Ba1—O3ix | 84.54 (3) | O3xiv—Mg2—Ba1xxii | 44.673 (16) |
O3i—Ba1—O3x | 84.54 (3) | O3xv—Mg2—Ba1xxii | 82.01 (3) |
O3ii—Ba1—O3x | 95.46 (3) | O3xvi—Mg2—Ba1xxii | 97.99 (3) |
O3iii—Ba1—O3x | 63.06 (4) | O3xvii—Mg2—Ba1xxii | 135.327 (16) |
O3iv—Ba1—O3x | 116.94 (4) | O3xviii—Mg2—Ba1xxii | 44.673 (16) |
O3v—Ba1—O3x | 122.90 (4) | Ba1xix—Mg2—Ba1xxii | 77.054 (2) |
O3vi—Ba1—O3x | 57.10 (4) | Ba1xx—Mg2—Ba1xxii | 102.946 (2) |
O3vii—Ba1—O3x | 84.54 (3) | Ba1xxi—Mg2—Ba1xxii | 77.054 (2) |
O3viii—Ba1—O3x | 95.46 (3) | Ba1xviii—Mg2—Ba1xxii | 102.946 (2) |
O3ix—Ba1—O3x | 180.00 (4) | O3xiii—Mg2—Ba1xxiii | 44.673 (16) |
O3i—Ba1—O3xi | 63.06 (4) | O3xiv—Mg2—Ba1xxiii | 135.327 (16) |
O3ii—Ba1—O3xi | 116.94 (4) | O3xv—Mg2—Ba1xxiii | 97.99 (3) |
O3iii—Ba1—O3xi | 84.54 (3) | O3xvi—Mg2—Ba1xxiii | 82.01 (3) |
O3iv—Ba1—O3xi | 95.46 (3) | O3xvii—Mg2—Ba1xxiii | 44.673 (16) |
O3v—Ba1—O3xi | 84.54 (3) | O3xviii—Mg2—Ba1xxiii | 135.327 (16) |
O3vi—Ba1—O3xi | 95.46 (3) | Ba1xix—Mg2—Ba1xxiii | 102.946 (2) |
O3vii—Ba1—O3xi | 122.90 (4) | Ba1xx—Mg2—Ba1xxiii | 77.054 (2) |
O3viii—Ba1—O3xi | 57.10 (4) | Ba1xxi—Mg2—Ba1xxiii | 102.946 (2) |
O3ix—Ba1—O3xi | 136.03 (4) | Ba1xviii—Mg2—Ba1xxiii | 77.054 (2) |
O3x—Ba1—O3xi | 43.97 (4) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.94 (4) | C4xxiv—O3—Mg2xxv | 139.73 (12) |
O3ii—Ba1—O3xii | 63.06 (4) | C4xxiv—O3—Ba1xx | 94.61 (5) |
O3iii—Ba1—O3xii | 95.46 (3) | Mg2xxv—O3—Ba1xx | 105.83 (3) |
O3iv—Ba1—O3xii | 84.54 (3) | C4xxiv—O3—Ba1xxvi | 94.61 (5) |
O3v—Ba1—O3xii | 95.46 (3) | Mg2xxv—O3—Ba1xxvi | 105.83 (3) |
O3vi—Ba1—O3xii | 84.54 (3) | Ba1xx—O3—Ba1xxvi | 116.94 (4) |
O3vii—Ba1—O3xii | 57.10 (4) | O3xxvii—C4—O3xxviii | 119.846 (14) |
O3viii—Ba1—O3xii | 122.90 (4) | O3xxvii—C4—O3xxix | 119.844 (14) |
O3ix—Ba1—O3xii | 43.97 (4) | O3xxviii—C4—O3xxix | 119.844 (14) |
O3x—Ba1—O3xii | 136.03 (5) | O3xxvii—C4—Ba1xviii | 62.77 (5) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xviii | 149.13 (12) |
O3xiii—Mg2—O3xiv | 180.00 (5) | O3xxix—C4—Ba1xviii | 62.77 (5) |
O3xiii—Mg2—O3xv | 86.07 (5) | O3xxvii—C4—Ba1xx | 149.13 (12) |
O3xiv—Mg2—O3xv | 93.93 (5) | O3xxviii—C4—Ba1xx | 62.77 (5) |
O3xiii—Mg2—O3xvi | 93.93 (5) | O3xxix—C4—Ba1xx | 62.77 (5) |
O3xiv—Mg2—O3xvi | 86.07 (5) | Ba1xviii—C4—Ba1xx | 98.99 (3) |
O3xv—Mg2—O3xvi | 180.00 (6) | O3xxvii—C4—Ba1xxiii | 62.77 (5) |
O3xiii—Mg2—O3xvii | 86.07 (5) | O3xxviii—C4—Ba1xxiii | 62.77 (5) |
O3xiv—Mg2—O3xvii | 93.93 (5) | O3xxix—C4—Ba1xxiii | 149.13 (12) |
O3xv—Mg2—O3xvii | 86.07 (5) | Ba1xviii—C4—Ba1xxiii | 98.99 (3) |
O3xvi—Mg2—O3xvii | 93.93 (5) | Ba1xx—C4—Ba1xxiii | 98.99 (3) |
O3xiii—Mg2—O3xviii | 93.93 (5) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) x−y−1/3, x−2/3, −z+1/3; (xvi) −x+y+1/3, −x+2/3, z−1/3; (xvii) −x+2/3, −y+1/3, −z+1/3; (xviii) x−2/3, y−1/3, z−1/3; (xix) x−1/3, y−2/3, z−2/3; (xx) x+1/3, y+2/3, z−1/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x−1/3, y+1/3, z−2/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.818 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 5148 reflections |
a = 5.0224 (2) Å | θ = 1.5–45° |
c = 16.8222 (8) Å | µ = 8.19 mm−1 |
V = 367.48 (3) Å3 | T = 420 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.029 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.5°, θmin = 3.6° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
5148 measured reflections | k = −10→9 |
428 independent reflections | l = −33→17 |
428 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.013 | w = 1/[σ2(Fo2) + (0.0095P)2 + 0.744P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.031 | (Δ/σ)max < 0.001 |
S = 1.18 | Δρmax = 1.05 e Å−3 |
428 reflections | Δρmin = −0.72 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01455 (4) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01152 (14) | |
O3 | 0.85374 (12) | 0.7075 (2) | 0.25774 (7) | 0.0283 (2) | |
C4 | 0.0000 | 0.0000 | 0.26077 (10) | 0.0119 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01277 (5) | 0.01277 (5) | 0.01812 (7) | 0.00638 (2) | 0.000 | 0.000 |
Mg2 | 0.0098 (2) | 0.0098 (2) | 0.0149 (4) | 0.00492 (10) | 0.000 | 0.000 |
O3 | 0.0370 (5) | 0.0110 (3) | 0.0284 (4) | 0.00550 (16) | 0.00219 (16) | 0.0044 (3) |
C4 | 0.0116 (3) | 0.0116 (3) | 0.0126 (5) | 0.00580 (17) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9470 (6) | Mg2—O3xviii | 2.0653 (11) |
Ba1—O3ii | 2.9470 (6) | Mg2—Ba1xix | 4.0334 (1) |
Ba1—O3iii | 2.9470 (6) | Mg2—Ba1xx | 4.0334 (1) |
Ba1—O3iv | 2.9470 (6) | Mg2—Ba1xvi | 4.0334 (1) |
Ba1—O3v | 2.9471 (6) | Mg2—Ba1xxi | 4.0334 (1) |
Ba1—O3vi | 2.9471 (6) | Mg2—Ba1xxii | 4.0335 (1) |
Ba1—O3vii | 2.9471 (6) | Mg2—Ba1xxiii | 4.0335 (1) |
Ba1—O3viii | 2.9471 (6) | O3—C4xxiv | 1.2733 (11) |
Ba1—O3ix | 2.9471 (6) | O3—Mg2xxv | 2.0653 (11) |
Ba1—O3x | 2.9471 (6) | O3—Ba1xix | 2.9470 (6) |
Ba1—O3xi | 2.9471 (6) | O3—Ba1xxvi | 2.9471 (6) |
Ba1—O3xii | 2.9471 (6) | C4—O3xxvii | 1.2733 (11) |
Mg2—O3xiii | 2.0653 (11) | C4—O3xxviii | 1.2733 (11) |
Mg2—O3xiv | 2.0653 (11) | C4—O3xxix | 1.2733 (11) |
Mg2—O3xv | 2.0653 (11) | C4—Ba1xvi | 3.3037 (8) |
Mg2—O3xvi | 2.0653 (11) | C4—Ba1xix | 3.3037 (8) |
Mg2—O3xvii | 2.0653 (11) | C4—Ba1xxii | 3.3037 (8) |
| | | |
O3i—Ba1—O3ii | 180.00 (4) | O3xiv—Mg2—O3xviii | 86.06 (5) |
O3i—Ba1—O3iii | 57.14 (4) | O3xv—Mg2—O3xviii | 93.94 (5) |
O3ii—Ba1—O3iii | 122.86 (4) | O3xvi—Mg2—O3xviii | 86.06 (5) |
O3i—Ba1—O3iv | 122.86 (4) | O3xvii—Mg2—O3xviii | 180.00 (6) |
O3ii—Ba1—O3iv | 57.14 (4) | O3xiii—Mg2—Ba1xix | 44.665 (16) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 135.335 (16) |
O3i—Ba1—O3v | 43.91 (4) | O3xv—Mg2—Ba1xix | 97.96 (3) |
O3ii—Ba1—O3v | 136.09 (4) | O3xvi—Mg2—Ba1xix | 82.04 (3) |
O3iii—Ba1—O3v | 95.43 (3) | O3xvii—Mg2—Ba1xix | 44.666 (16) |
O3iv—Ba1—O3v | 84.57 (3) | O3xviii—Mg2—Ba1xix | 135.334 (16) |
O3i—Ba1—O3vi | 136.09 (4) | O3xiii—Mg2—Ba1xx | 135.335 (16) |
O3ii—Ba1—O3vi | 43.91 (4) | O3xiv—Mg2—Ba1xx | 44.665 (16) |
O3iii—Ba1—O3vi | 84.57 (3) | O3xv—Mg2—Ba1xx | 82.04 (3) |
O3iv—Ba1—O3vi | 95.43 (3) | O3xvi—Mg2—Ba1xx | 97.96 (3) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 135.334 (16) |
O3i—Ba1—O3vii | 95.43 (3) | O3xviii—Mg2—Ba1xx | 44.666 (16) |
O3ii—Ba1—O3vii | 84.57 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.91 (4) | O3xiii—Mg2—Ba1xvi | 97.96 (3) |
O3iv—Ba1—O3vii | 136.09 (4) | O3xiv—Mg2—Ba1xvi | 82.04 (3) |
O3v—Ba1—O3vii | 116.88 (4) | O3xv—Mg2—Ba1xvi | 44.665 (16) |
O3vi—Ba1—O3vii | 63.12 (4) | O3xvi—Mg2—Ba1xvi | 135.335 (16) |
O3i—Ba1—O3viii | 84.57 (3) | O3xvii—Mg2—Ba1xvi | 44.666 (16) |
O3ii—Ba1—O3viii | 95.43 (3) | O3xviii—Mg2—Ba1xvi | 135.334 (16) |
O3iii—Ba1—O3viii | 136.09 (4) | Ba1xix—Mg2—Ba1xvi | 77.012 (3) |
O3iv—Ba1—O3viii | 43.91 (4) | Ba1xx—Mg2—Ba1xvi | 102.988 (3) |
O3v—Ba1—O3viii | 63.12 (4) | O3xiii—Mg2—Ba1xxi | 82.04 (3) |
O3vi—Ba1—O3viii | 116.88 (4) | O3xiv—Mg2—Ba1xxi | 97.96 (3) |
O3vii—Ba1—O3viii | 180.0 | O3xv—Mg2—Ba1xxi | 135.335 (16) |
O3i—Ba1—O3ix | 95.43 (3) | O3xvi—Mg2—Ba1xxi | 44.665 (16) |
O3ii—Ba1—O3ix | 84.57 (3) | O3xvii—Mg2—Ba1xxi | 135.334 (16) |
O3iii—Ba1—O3ix | 116.88 (4) | O3xviii—Mg2—Ba1xxi | 44.666 (16) |
O3iv—Ba1—O3ix | 63.12 (4) | Ba1xix—Mg2—Ba1xxi | 102.988 (3) |
O3v—Ba1—O3ix | 57.14 (4) | Ba1xx—Mg2—Ba1xxi | 77.012 (3) |
O3vi—Ba1—O3ix | 122.86 (4) | Ba1xvi—Mg2—Ba1xxi | 180.0 |
O3vii—Ba1—O3ix | 95.43 (3) | O3xiii—Mg2—Ba1xxii | 44.666 (16) |
O3viii—Ba1—O3ix | 84.57 (3) | O3xiv—Mg2—Ba1xxii | 135.334 (16) |
O3i—Ba1—O3x | 84.57 (3) | O3xv—Mg2—Ba1xxii | 44.666 (16) |
O3ii—Ba1—O3x | 95.43 (3) | O3xvi—Mg2—Ba1xxii | 135.334 (16) |
O3iii—Ba1—O3x | 63.12 (4) | O3xvii—Mg2—Ba1xxii | 97.96 (3) |
O3iv—Ba1—O3x | 116.88 (4) | O3xviii—Mg2—Ba1xxii | 82.04 (3) |
O3v—Ba1—O3x | 122.86 (4) | Ba1xix—Mg2—Ba1xxii | 77.012 (2) |
O3vi—Ba1—O3x | 57.14 (4) | Ba1xx—Mg2—Ba1xxii | 102.988 (2) |
O3vii—Ba1—O3x | 84.57 (3) | Ba1xvi—Mg2—Ba1xxii | 77.012 (3) |
O3viii—Ba1—O3x | 95.43 (3) | Ba1xxi—Mg2—Ba1xxii | 102.988 (3) |
O3ix—Ba1—O3x | 180.00 (4) | O3xiii—Mg2—Ba1xxiii | 135.334 (16) |
O3i—Ba1—O3xi | 63.12 (4) | O3xiv—Mg2—Ba1xxiii | 44.666 (16) |
O3ii—Ba1—O3xi | 116.88 (4) | O3xv—Mg2—Ba1xxiii | 135.334 (16) |
O3iii—Ba1—O3xi | 84.57 (3) | O3xvi—Mg2—Ba1xxiii | 44.666 (16) |
O3iv—Ba1—O3xi | 95.43 (3) | O3xvii—Mg2—Ba1xxiii | 82.04 (3) |
O3v—Ba1—O3xi | 84.57 (3) | O3xviii—Mg2—Ba1xxiii | 97.96 (3) |
O3vi—Ba1—O3xi | 95.43 (3) | Ba1xix—Mg2—Ba1xxiii | 102.988 (2) |
O3vii—Ba1—O3xi | 122.86 (4) | Ba1xx—Mg2—Ba1xxiii | 77.012 (2) |
O3viii—Ba1—O3xi | 57.14 (4) | Ba1xvi—Mg2—Ba1xxiii | 102.988 (3) |
O3ix—Ba1—O3xi | 136.09 (4) | Ba1xxi—Mg2—Ba1xxiii | 77.012 (3) |
O3x—Ba1—O3xi | 43.91 (4) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.88 (4) | C4xxiv—O3—Mg2xxv | 139.70 (11) |
O3ii—Ba1—O3xii | 63.12 (4) | C4xxiv—O3—Ba1xix | 94.65 (5) |
O3iii—Ba1—O3xii | 95.43 (3) | Mg2xxv—O3—Ba1xix | 105.82 (3) |
O3iv—Ba1—O3xii | 84.57 (3) | C4xxiv—O3—Ba1xxvi | 94.65 (5) |
O3v—Ba1—O3xii | 95.43 (3) | Mg2xxv—O3—Ba1xxvi | 105.82 (3) |
O3vi—Ba1—O3xii | 84.57 (3) | Ba1xix—O3—Ba1xxvi | 116.88 (4) |
O3vii—Ba1—O3xii | 57.14 (4) | O3xxvii—C4—O3xxviii | 119.841 (14) |
O3viii—Ba1—O3xii | 122.86 (4) | O3xxvii—C4—O3xxix | 119.841 (14) |
O3ix—Ba1—O3xii | 43.91 (4) | O3xxviii—C4—O3xxix | 119.841 (14) |
O3x—Ba1—O3xii | 136.09 (4) | O3xxvii—C4—Ba1xvi | 62.76 (4) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xvi | 149.07 (12) |
O3xiii—Mg2—O3xiv | 180.00 (5) | O3xxix—C4—Ba1xvi | 62.76 (4) |
O3xiii—Mg2—O3xv | 86.06 (5) | O3xxvii—C4—Ba1xix | 149.07 (12) |
O3xiv—Mg2—O3xv | 93.94 (5) | O3xxviii—C4—Ba1xix | 62.76 (4) |
O3xiii—Mg2—O3xvi | 93.94 (5) | O3xxix—C4—Ba1xix | 62.76 (4) |
O3xiv—Mg2—O3xvi | 86.06 (5) | Ba1xvi—C4—Ba1xix | 98.95 (3) |
O3xv—Mg2—O3xvi | 180.00 (5) | O3xxvii—C4—Ba1xxii | 62.76 (4) |
O3xiii—Mg2—O3xvii | 86.06 (5) | O3xxviii—C4—Ba1xxii | 62.76 (4) |
O3xiv—Mg2—O3xvii | 93.94 (5) | O3xxix—C4—Ba1xxii | 149.07 (12) |
O3xv—Mg2—O3xvii | 86.06 (5) | Ba1xvi—C4—Ba1xxii | 98.95 (3) |
O3xvi—Mg2—O3xvii | 93.94 (5) | Ba1xix—C4—Ba1xxii | 98.95 (3) |
O3xiii—Mg2—O3xviii | 93.94 (5) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) −x+2/3, −y+1/3, −z+1/3; (xvi) x−2/3, y−1/3, z−1/3; (xvii) x−y−1/3, x−2/3, −z+1/3; (xviii) −x+y+1/3, −x+2/3, z−1/3; (xix) x+1/3, y+2/3, z−1/3; (xx) x−1/3, y−2/3, z−2/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x+1/3, y−1/3, z−1/3; (xxiii) x−1/3, y+1/3, z−2/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.809 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 4994 reflections |
a = 5.0228 (7) Å | θ = 1.5–45° |
c = 16.862 (3) Å | µ = 8.17 mm−1 |
V = 368.41 (13) Å3 | T = 440 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.028 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.3°, θmin = 3.6° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
4994 measured reflections | k = −10→9 |
423 independent reflections | l = −32→17 |
423 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.014 | w = 1/[σ2(Fo2) + (0.0114P)2 + 0.7897P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.032 | (Δ/σ)max < 0.001 |
S = 1.15 | Δρmax = 1.10 e Å−3 |
423 reflections | Δρmin = −0.69 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01522 (4) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01213 (15) | |
O3 | 0.85370 (13) | 0.7074 (3) | 0.25779 (8) | 0.0293 (2) | |
C4 | 0.0000 | 0.0000 | 0.26081 (11) | 0.0123 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01340 (5) | 0.01340 (5) | 0.01886 (7) | 0.00670 (2) | 0.000 | 0.000 |
Mg2 | 0.0104 (2) | 0.0104 (2) | 0.0157 (4) | 0.00518 (11) | 0.000 | 0.000 |
O3 | 0.0380 (5) | 0.0115 (4) | 0.0296 (5) | 0.00573 (18) | 0.00234 (17) | 0.0047 (3) |
C4 | 0.0121 (4) | 0.0121 (4) | 0.0129 (6) | 0.00603 (18) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9495 (8) | Mg2—O3xviii | 2.0665 (12) |
Ba1—O3ii | 2.9495 (8) | Mg2—Ba1xix | 4.0382 (5) |
Ba1—O3iii | 2.9495 (8) | Mg2—Ba1xx | 4.0382 (5) |
Ba1—O3iv | 2.9495 (8) | Mg2—Ba1xvi | 4.0382 (5) |
Ba1—O3v | 2.9495 (8) | Mg2—Ba1xxi | 4.0382 (5) |
Ba1—O3vi | 2.9495 (8) | Mg2—Ba1xxii | 4.0382 (5) |
Ba1—O3vii | 2.9495 (8) | Mg2—Ba1xxiii | 4.0382 (5) |
Ba1—O3viii | 2.9495 (8) | O3—C4xxiv | 1.2737 (12) |
Ba1—O3ix | 2.9495 (8) | O3—Mg2xxv | 2.0665 (12) |
Ba1—O3x | 2.9495 (8) | O3—Ba1xix | 2.9495 (8) |
Ba1—O3xi | 2.9495 (8) | O3—Ba1xxvi | 2.9495 (8) |
Ba1—O3xii | 2.9495 (8) | C4—O3xxvii | 1.2737 (12) |
Mg2—O3xiii | 2.0665 (12) | C4—O3xxviii | 1.2737 (12) |
Mg2—O3xiv | 2.0665 (12) | C4—O3xxix | 1.2737 (12) |
Mg2—O3xv | 2.0665 (12) | C4—Ba1xvi | 3.3060 (10) |
Mg2—O3xvi | 2.0665 (12) | C4—Ba1xix | 3.3060 (10) |
Mg2—O3xvii | 2.0665 (12) | C4—Ba1xxii | 3.3060 (10) |
| | | |
O3i—Ba1—O3ii | 180.0 | O3xiv—Mg2—O3xviii | 85.99 (5) |
O3i—Ba1—O3iii | 57.08 (4) | O3xv—Mg2—O3xviii | 94.01 (5) |
O3ii—Ba1—O3iii | 122.92 (4) | O3xvi—Mg2—O3xviii | 85.99 (5) |
O3i—Ba1—O3iv | 122.92 (4) | O3xvii—Mg2—O3xviii | 180.00 (6) |
O3ii—Ba1—O3iv | 57.08 (4) | O3xiii—Mg2—Ba1xix | 44.625 (18) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 135.375 (18) |
O3i—Ba1—O3v | 43.89 (5) | O3xv—Mg2—Ba1xix | 97.84 (4) |
O3ii—Ba1—O3v | 136.11 (5) | O3xvi—Mg2—Ba1xix | 82.16 (4) |
O3iii—Ba1—O3v | 95.33 (3) | O3xvii—Mg2—Ba1xix | 44.626 (17) |
O3iv—Ba1—O3v | 84.67 (3) | O3xviii—Mg2—Ba1xix | 135.374 (17) |
O3i—Ba1—O3vi | 136.11 (5) | O3xiii—Mg2—Ba1xx | 135.375 (18) |
O3ii—Ba1—O3vi | 43.89 (5) | O3xiv—Mg2—Ba1xx | 44.625 (18) |
O3iii—Ba1—O3vi | 84.67 (3) | O3xv—Mg2—Ba1xx | 82.16 (4) |
O3iv—Ba1—O3vi | 95.33 (3) | O3xvi—Mg2—Ba1xx | 97.84 (4) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 135.374 (17) |
O3i—Ba1—O3vii | 95.33 (3) | O3xviii—Mg2—Ba1xx | 44.626 (17) |
O3ii—Ba1—O3vii | 84.67 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.89 (5) | O3xiii—Mg2—Ba1xvi | 97.84 (4) |
O3iv—Ba1—O3vii | 136.11 (5) | O3xiv—Mg2—Ba1xvi | 82.16 (4) |
O3v—Ba1—O3vii | 116.74 (4) | O3xv—Mg2—Ba1xvi | 44.625 (18) |
O3vi—Ba1—O3vii | 63.26 (4) | O3xvi—Mg2—Ba1xvi | 135.375 (17) |
O3i—Ba1—O3viii | 84.67 (3) | O3xvii—Mg2—Ba1xvi | 44.626 (17) |
O3ii—Ba1—O3viii | 95.33 (3) | O3xviii—Mg2—Ba1xvi | 135.374 (17) |
O3iii—Ba1—O3viii | 136.11 (5) | Ba1xix—Mg2—Ba1xvi | 76.911 (11) |
O3iv—Ba1—O3viii | 43.89 (5) | Ba1xx—Mg2—Ba1xvi | 103.089 (11) |
O3v—Ba1—O3viii | 63.26 (4) | O3xiii—Mg2—Ba1xxi | 82.16 (4) |
O3vi—Ba1—O3viii | 116.74 (4) | O3xiv—Mg2—Ba1xxi | 97.84 (4) |
O3vii—Ba1—O3viii | 180.0 | O3xv—Mg2—Ba1xxi | 135.375 (17) |
O3i—Ba1—O3ix | 95.33 (3) | O3xvi—Mg2—Ba1xxi | 44.625 (18) |
O3ii—Ba1—O3ix | 84.67 (3) | O3xvii—Mg2—Ba1xxi | 135.374 (17) |
O3iii—Ba1—O3ix | 116.74 (4) | O3xviii—Mg2—Ba1xxi | 44.626 (17) |
O3iv—Ba1—O3ix | 63.26 (4) | Ba1xix—Mg2—Ba1xxi | 103.089 (11) |
O3v—Ba1—O3ix | 57.08 (4) | Ba1xx—Mg2—Ba1xxi | 76.911 (11) |
O3vi—Ba1—O3ix | 122.92 (4) | Ba1xvi—Mg2—Ba1xxi | 180.0 |
O3vii—Ba1—O3ix | 95.33 (3) | O3xiii—Mg2—Ba1xxii | 44.626 (17) |
O3viii—Ba1—O3ix | 84.67 (3) | O3xiv—Mg2—Ba1xxii | 135.374 (17) |
O3i—Ba1—O3x | 84.67 (3) | O3xv—Mg2—Ba1xxii | 44.626 (17) |
O3ii—Ba1—O3x | 95.33 (3) | O3xvi—Mg2—Ba1xxii | 135.374 (17) |
O3iii—Ba1—O3x | 63.26 (4) | O3xvii—Mg2—Ba1xxii | 97.84 (4) |
O3iv—Ba1—O3x | 116.74 (4) | O3xviii—Mg2—Ba1xxii | 82.16 (4) |
O3v—Ba1—O3x | 122.92 (4) | Ba1xix—Mg2—Ba1xxii | 76.911 (11) |
O3vi—Ba1—O3x | 57.08 (4) | Ba1xx—Mg2—Ba1xxii | 103.089 (11) |
O3vii—Ba1—O3x | 84.67 (3) | Ba1xvi—Mg2—Ba1xxii | 76.911 (11) |
O3viii—Ba1—O3x | 95.33 (3) | Ba1xxi—Mg2—Ba1xxii | 103.089 (11) |
O3ix—Ba1—O3x | 180.00 (4) | O3xiii—Mg2—Ba1xxiii | 135.374 (17) |
O3i—Ba1—O3xi | 63.26 (4) | O3xiv—Mg2—Ba1xxiii | 44.626 (17) |
O3ii—Ba1—O3xi | 116.74 (4) | O3xv—Mg2—Ba1xxiii | 135.374 (17) |
O3iii—Ba1—O3xi | 84.67 (3) | O3xvi—Mg2—Ba1xxiii | 44.626 (17) |
O3iv—Ba1—O3xi | 95.33 (3) | O3xvii—Mg2—Ba1xxiii | 82.16 (4) |
O3v—Ba1—O3xi | 84.67 (3) | O3xviii—Mg2—Ba1xxiii | 97.84 (4) |
O3vi—Ba1—O3xi | 95.33 (3) | Ba1xix—Mg2—Ba1xxiii | 103.089 (11) |
O3vii—Ba1—O3xi | 122.92 (4) | Ba1xx—Mg2—Ba1xxiii | 76.911 (11) |
O3viii—Ba1—O3xi | 57.08 (4) | Ba1xvi—Mg2—Ba1xxiii | 103.089 (11) |
O3ix—Ba1—O3xi | 136.11 (5) | Ba1xxi—Mg2—Ba1xxiii | 76.911 (11) |
O3x—Ba1—O3xi | 43.89 (5) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 116.74 (4) | C4xxiv—O3—Mg2xxv | 139.65 (12) |
O3ii—Ba1—O3xii | 63.26 (4) | C4xxiv—O3—Ba1xix | 94.64 (6) |
O3iii—Ba1—O3xii | 95.33 (3) | Mg2xxv—O3—Ba1xix | 105.89 (3) |
O3iv—Ba1—O3xii | 84.67 (3) | C4xxiv—O3—Ba1xxvi | 94.64 (6) |
O3v—Ba1—O3xii | 95.33 (3) | Mg2xxv—O3—Ba1xxvi | 105.89 (3) |
O3vi—Ba1—O3xii | 84.67 (3) | Ba1xix—O3—Ba1xxvi | 116.74 (4) |
O3vii—Ba1—O3xii | 57.08 (4) | O3xxvii—C4—O3xxviii | 119.842 (14) |
O3viii—Ba1—O3xii | 122.92 (4) | O3xxvii—C4—O3xxix | 119.842 (14) |
O3ix—Ba1—O3xii | 43.89 (5) | O3xxviii—C4—O3xxix | 119.842 (15) |
O3x—Ba1—O3xii | 136.11 (5) | O3xxvii—C4—Ba1xvi | 62.78 (5) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xvi | 149.01 (13) |
O3xiii—Mg2—O3xiv | 180.00 (6) | O3xxix—C4—Ba1xvi | 62.78 (5) |
O3xiii—Mg2—O3xv | 85.99 (5) | O3xxvii—C4—Ba1xix | 149.01 (13) |
O3xiv—Mg2—O3xv | 94.01 (5) | O3xxviii—C4—Ba1xix | 62.78 (5) |
O3xiii—Mg2—O3xvi | 94.01 (5) | O3xxix—C4—Ba1xix | 62.78 (5) |
O3xiv—Mg2—O3xvi | 85.99 (5) | Ba1xvi—C4—Ba1xix | 98.87 (4) |
O3xv—Mg2—O3xvi | 180.00 (6) | O3xxvii—C4—Ba1xxii | 62.78 (5) |
O3xiii—Mg2—O3xvii | 85.99 (5) | O3xxviii—C4—Ba1xxii | 62.78 (5) |
O3xiv—Mg2—O3xvii | 94.01 (5) | O3xxix—C4—Ba1xxii | 149.01 (13) |
O3xv—Mg2—O3xvii | 85.99 (5) | Ba1xvi—C4—Ba1xxii | 98.87 (4) |
O3xvi—Mg2—O3xvii | 94.01 (5) | Ba1xix—C4—Ba1xxii | 98.87 (4) |
O3xiii—Mg2—O3xviii | 94.01 (5) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) −x+2/3, −y+1/3, −z+1/3; (xvi) x−2/3, y−1/3, z−1/3; (xvii) x−y−1/3, x−2/3, −z+1/3; (xviii) −x+y+1/3, −x+2/3, z−1/3; (xix) x+1/3, y+2/3, z−1/3; (xx) x−1/3, y−2/3, z−2/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x+1/3, y−1/3, z−1/3; (xxiii) x−1/3, y+1/3, z−2/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.823 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 3849 reflections |
a = 5.0256 (10) Å | θ = 1.5–45° |
c = 16.782 (6) Å | µ = 8.20 mm−1 |
V = 367.1 (2) Å3 | T = 440 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.027 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.5°, θmin = 12.5° |
Tmin = 0.7, Tmax = 0.8 | h = −9→9 |
3849 measured reflections | k = −9→10 |
413 independent reflections | l = −33→16 |
413 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.014 | w = 1/[σ2(Fo2) + (0.0178P)2 + 0.1629P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.032 | (Δ/σ)max < 0.001 |
S = 1.12 | Δρmax = 0.81 e Å−3 |
413 reflections | Δρmin = −0.76 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01569 (5) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01248 (14) | |
O3 | 0.85367 (12) | 0.7073 (2) | 0.25763 (7) | 0.0299 (2) | |
C4 | 0.0000 | 0.0000 | 0.26075 (10) | 0.0127 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01375 (5) | 0.01375 (5) | 0.01956 (7) | 0.00688 (3) | 0.000 | 0.000 |
Mg2 | 0.0106 (2) | 0.0106 (2) | 0.0163 (3) | 0.00529 (10) | 0.000 | 0.000 |
O3 | 0.0381 (5) | 0.0114 (3) | 0.0313 (4) | 0.00572 (16) | 0.00231 (16) | 0.0046 (3) |
C4 | 0.0121 (3) | 0.0121 (3) | 0.0140 (5) | 0.00606 (16) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9454 (8) | Mg2—O3xviii | 2.0649 (11) |
Ba1—O3ii | 2.9454 (8) | Mg2—Ba1xix | 4.0301 (8) |
Ba1—O3iii | 2.9454 (8) | Mg2—Ba1xx | 4.0301 (8) |
Ba1—O3iv | 2.9454 (8) | Mg2—Ba1xxi | 4.0301 (8) |
Ba1—O3v | 2.9455 (8) | Mg2—Ba1xviii | 4.0301 (8) |
Ba1—O3vi | 2.9455 (8) | Mg2—Ba1xxii | 4.0301 (8) |
Ba1—O3vii | 2.9455 (8) | Mg2—Ba1xxiii | 4.0301 (8) |
Ba1—O3viii | 2.9455 (8) | O3—C4xxiv | 1.2748 (11) |
Ba1—O3ix | 2.9455 (8) | O3—Mg2xxv | 2.0649 (11) |
Ba1—O3x | 2.9455 (8) | O3—Ba1xx | 2.9454 (8) |
Ba1—O3xi | 2.9455 (8) | O3—Ba1xxvi | 2.9455 (8) |
Ba1—O3xii | 2.9455 (8) | C4—O3xxvii | 1.2748 (11) |
Mg2—O3xiii | 2.0649 (11) | C4—O3xxviii | 1.2748 (11) |
Mg2—O3xiv | 2.0649 (11) | C4—O3xxix | 1.2748 (11) |
Mg2—O3xv | 2.0649 (11) | C4—Ba1xviii | 3.3033 (10) |
Mg2—O3xvi | 2.0649 (11) | C4—Ba1xx | 3.3033 (10) |
Mg2—O3xvii | 2.0649 (11) | C4—Ba1xxiii | 3.3034 (10) |
| | | |
O3i—Ba1—O3ii | 180.0 | O3xiv—Mg2—O3xviii | 86.11 (5) |
O3i—Ba1—O3iii | 57.19 (4) | O3xv—Mg2—O3xviii | 93.89 (5) |
O3ii—Ba1—O3iii | 122.81 (4) | O3xvi—Mg2—O3xviii | 86.11 (5) |
O3i—Ba1—O3iv | 122.81 (4) | O3xvii—Mg2—O3xviii | 180.00 (7) |
O3ii—Ba1—O3iv | 57.19 (4) | O3xiii—Mg2—Ba1xix | 135.299 (18) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 44.701 (18) |
O3i—Ba1—O3v | 43.99 (4) | O3xv—Mg2—Ba1xix | 135.299 (18) |
O3ii—Ba1—O3v | 136.01 (4) | O3xvi—Mg2—Ba1xix | 44.701 (18) |
O3iii—Ba1—O3v | 95.57 (3) | O3xvii—Mg2—Ba1xix | 81.92 (4) |
O3iv—Ba1—O3v | 84.43 (3) | O3xviii—Mg2—Ba1xix | 98.08 (4) |
O3i—Ba1—O3vi | 136.01 (4) | O3xiii—Mg2—Ba1xx | 44.701 (18) |
O3ii—Ba1—O3vi | 43.99 (4) | O3xiv—Mg2—Ba1xx | 135.299 (18) |
O3iii—Ba1—O3vi | 84.43 (3) | O3xv—Mg2—Ba1xx | 44.701 (18) |
O3iv—Ba1—O3vi | 95.57 (3) | O3xvi—Mg2—Ba1xx | 135.299 (18) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 98.08 (4) |
O3i—Ba1—O3vii | 95.57 (3) | O3xviii—Mg2—Ba1xx | 81.92 (4) |
O3ii—Ba1—O3vii | 84.43 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.99 (4) | O3xiii—Mg2—Ba1xxi | 81.92 (4) |
O3iv—Ba1—O3vii | 136.01 (4) | O3xiv—Mg2—Ba1xxi | 98.08 (4) |
O3v—Ba1—O3vii | 117.10 (5) | O3xv—Mg2—Ba1xxi | 135.299 (18) |
O3vi—Ba1—O3vii | 62.90 (5) | O3xvi—Mg2—Ba1xxi | 44.701 (18) |
O3i—Ba1—O3viii | 84.43 (3) | O3xvii—Mg2—Ba1xxi | 135.299 (18) |
O3ii—Ba1—O3viii | 95.57 (3) | O3xviii—Mg2—Ba1xxi | 44.701 (18) |
O3iii—Ba1—O3viii | 136.01 (4) | Ba1xix—Mg2—Ba1xxi | 77.146 (18) |
O3iv—Ba1—O3viii | 43.99 (4) | Ba1xx—Mg2—Ba1xxi | 102.854 (18) |
O3v—Ba1—O3viii | 62.90 (5) | O3xiii—Mg2—Ba1xviii | 98.08 (4) |
O3vi—Ba1—O3viii | 117.10 (5) | O3xiv—Mg2—Ba1xviii | 81.92 (4) |
O3vii—Ba1—O3viii | 180.00 (2) | O3xv—Mg2—Ba1xviii | 44.701 (18) |
O3i—Ba1—O3ix | 95.57 (3) | O3xvi—Mg2—Ba1xviii | 135.299 (18) |
O3ii—Ba1—O3ix | 84.43 (3) | O3xvii—Mg2—Ba1xviii | 44.701 (18) |
O3iii—Ba1—O3ix | 117.10 (5) | O3xviii—Mg2—Ba1xviii | 135.299 (18) |
O3iv—Ba1—O3ix | 62.90 (5) | Ba1xix—Mg2—Ba1xviii | 102.854 (18) |
O3v—Ba1—O3ix | 57.19 (4) | Ba1xx—Mg2—Ba1xviii | 77.146 (18) |
O3vi—Ba1—O3ix | 122.81 (4) | Ba1xxi—Mg2—Ba1xviii | 180.0 |
O3vii—Ba1—O3ix | 95.57 (3) | O3xiii—Mg2—Ba1xxii | 135.299 (18) |
O3viii—Ba1—O3ix | 84.43 (3) | O3xiv—Mg2—Ba1xxii | 44.701 (18) |
O3i—Ba1—O3x | 84.43 (3) | O3xv—Mg2—Ba1xxii | 81.92 (4) |
O3ii—Ba1—O3x | 95.57 (3) | O3xvi—Mg2—Ba1xxii | 98.08 (4) |
O3iii—Ba1—O3x | 62.90 (5) | O3xvii—Mg2—Ba1xxii | 135.299 (18) |
O3iv—Ba1—O3x | 117.10 (5) | O3xviii—Mg2—Ba1xxii | 44.701 (18) |
O3v—Ba1—O3x | 122.81 (4) | Ba1xix—Mg2—Ba1xxii | 77.146 (18) |
O3vi—Ba1—O3x | 57.19 (4) | Ba1xx—Mg2—Ba1xxii | 102.854 (19) |
O3vii—Ba1—O3x | 84.43 (3) | Ba1xxi—Mg2—Ba1xxii | 77.146 (18) |
O3viii—Ba1—O3x | 95.57 (3) | Ba1xviii—Mg2—Ba1xxii | 102.854 (18) |
O3ix—Ba1—O3x | 180.0 | O3xiii—Mg2—Ba1xxiii | 44.701 (18) |
O3i—Ba1—O3xi | 62.90 (5) | O3xiv—Mg2—Ba1xxiii | 135.299 (18) |
O3ii—Ba1—O3xi | 117.10 (5) | O3xv—Mg2—Ba1xxiii | 98.08 (4) |
O3iii—Ba1—O3xi | 84.43 (3) | O3xvi—Mg2—Ba1xxiii | 81.92 (4) |
O3iv—Ba1—O3xi | 95.57 (3) | O3xvii—Mg2—Ba1xxiii | 44.701 (18) |
O3v—Ba1—O3xi | 84.43 (3) | O3xviii—Mg2—Ba1xxiii | 135.299 (18) |
O3vi—Ba1—O3xi | 95.57 (3) | Ba1xix—Mg2—Ba1xxiii | 102.854 (19) |
O3vii—Ba1—O3xi | 122.81 (4) | Ba1xx—Mg2—Ba1xxiii | 77.146 (18) |
O3viii—Ba1—O3xi | 57.19 (4) | Ba1xxi—Mg2—Ba1xxiii | 102.854 (18) |
O3ix—Ba1—O3xi | 136.01 (4) | Ba1xviii—Mg2—Ba1xxiii | 77.146 (18) |
O3x—Ba1—O3xi | 43.99 (4) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 117.10 (5) | C4xxiv—O3—Mg2xxv | 139.67 (11) |
O3ii—Ba1—O3xii | 62.90 (5) | C4xxiv—O3—Ba1xx | 94.67 (5) |
O3iii—Ba1—O3xii | 95.57 (3) | Mg2xxv—O3—Ba1xx | 105.75 (3) |
O3iv—Ba1—O3xii | 84.43 (3) | C4xxiv—O3—Ba1xxvi | 94.67 (5) |
O3v—Ba1—O3xii | 95.57 (3) | Mg2xxv—O3—Ba1xxvi | 105.75 (3) |
O3vi—Ba1—O3xii | 84.43 (3) | Ba1xx—O3—Ba1xxvi | 117.10 (5) |
O3vii—Ba1—O3xii | 57.19 (4) | O3xxvii—C4—O3xxviii | 119.834 (14) |
O3viii—Ba1—O3xii | 122.81 (4) | O3xxvii—C4—O3xxix | 119.831 (13) |
O3ix—Ba1—O3xii | 43.99 (4) | O3xxviii—C4—O3xxix | 119.831 (14) |
O3x—Ba1—O3xii | 136.01 (4) | O3xxvii—C4—Ba1xviii | 62.71 (4) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xviii | 149.09 (11) |
O3xiii—Mg2—O3xiv | 180.00 (5) | O3xxix—C4—Ba1xviii | 62.71 (4) |
O3xiii—Mg2—O3xv | 86.11 (5) | O3xxvii—C4—Ba1xx | 149.09 (11) |
O3xiv—Mg2—O3xv | 93.89 (5) | O3xxviii—C4—Ba1xx | 62.71 (4) |
O3xiii—Mg2—O3xvi | 93.89 (5) | O3xxix—C4—Ba1xx | 62.71 (4) |
O3xiv—Mg2—O3xvi | 86.11 (5) | Ba1xviii—C4—Ba1xx | 99.05 (3) |
O3xv—Mg2—O3xvi | 180.00 (5) | O3xxvii—C4—Ba1xxiii | 62.71 (4) |
O3xiii—Mg2—O3xvii | 86.11 (5) | O3xxviii—C4—Ba1xxiii | 62.71 (4) |
O3xiv—Mg2—O3xvii | 93.89 (5) | O3xxix—C4—Ba1xxiii | 149.09 (11) |
O3xv—Mg2—O3xvii | 86.11 (5) | Ba1xviii—C4—Ba1xxiii | 99.05 (3) |
O3xvi—Mg2—O3xvii | 93.89 (5) | Ba1xx—C4—Ba1xxiii | 99.05 (3) |
O3xiii—Mg2—O3xviii | 93.89 (5) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) x−y−1/3, x−2/3, −z+1/3; (xvi) −x+y+1/3, −x+2/3, z−1/3; (xvii) −x+2/3, −y+1/3, −z+1/3; (xviii) x−2/3, y−1/3, z−1/3; (xix) x−1/3, y−2/3, z−2/3; (xx) x+1/3, y+2/3, z−1/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x−1/3, y+1/3, z−2/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.821 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 3872 reflections |
a = 5.027 (1) Å | θ = 1.5–45° |
c = 16.778 (3) Å | µ = 8.20 mm−1 |
V = 367.20 (16) Å3 | T = 480 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.029 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.6°, θmin = 12.5° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
3872 measured reflections | k = −10→10 |
415 independent reflections | l = −16→33 |
414 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.015 | w = 1/[σ2(Fo2) + (0.0175P)2 + 0.4063P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.034 | (Δ/σ)max < 0.001 |
S = 1.08 | Δρmax = 0.84 e Å−3 |
415 reflections | Δρmin = −0.78 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01625 (5) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01278 (15) | |
O3 | 0.85365 (13) | 0.7073 (3) | 0.25768 (8) | 0.0306 (2) | |
C4 | 0.0000 | 0.0000 | 0.26074 (10) | 0.0130 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01419 (5) | 0.01419 (5) | 0.02038 (7) | 0.00709 (3) | 0.000 | 0.000 |
Mg2 | 0.0108 (2) | 0.0108 (2) | 0.0167 (3) | 0.00542 (11) | 0.000 | 0.000 |
O3 | 0.0382 (5) | 0.0119 (3) | 0.0329 (5) | 0.00596 (17) | 0.00260 (17) | 0.0052 (3) |
C4 | 0.0121 (3) | 0.0121 (3) | 0.0148 (5) | 0.00607 (17) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9463 (8) | Mg2—O3xviii | 2.0645 (12) |
Ba1—O3ii | 2.9463 (8) | Mg2—Ba1xix | 4.0303 (5) |
Ba1—O3iii | 2.9463 (8) | Mg2—Ba1xx | 4.0303 (5) |
Ba1—O3iv | 2.9463 (8) | Mg2—Ba1xvi | 4.0303 (5) |
Ba1—O3v | 2.9463 (8) | Mg2—Ba1xxi | 4.0303 (5) |
Ba1—O3vi | 2.9463 (8) | Mg2—Ba1xxii | 4.0303 (5) |
Ba1—O3vii | 2.9463 (8) | Mg2—Ba1xxiii | 4.0303 (5) |
Ba1—O3viii | 2.9463 (8) | O3—C4xxiv | 1.2753 (12) |
Ba1—O3ix | 2.9463 (8) | O3—Mg2xxv | 2.0645 (12) |
Ba1—O3x | 2.9463 (8) | O3—Ba1xix | 2.9463 (8) |
Ba1—O3xi | 2.9463 (8) | O3—Ba1xxvi | 2.9463 (8) |
Ba1—O3xii | 2.9463 (8) | C4—O3xxvii | 1.2753 (12) |
Mg2—O3xiii | 2.0645 (12) | C4—O3xxviii | 1.2753 (12) |
Mg2—O3xiv | 2.0645 (12) | C4—O3xxix | 1.2753 (12) |
Mg2—O3xv | 2.0645 (12) | C4—Ba1xvi | 3.3038 (10) |
Mg2—O3xvi | 2.0645 (12) | C4—Ba1xix | 3.3038 (10) |
Mg2—O3xvii | 2.0645 (12) | C4—Ba1xxii | 3.3038 (10) |
| | | |
O3i—Ba1—O3ii | 180.0 | O3xiv—Mg2—O3xviii | 86.15 (6) |
O3i—Ba1—O3iii | 57.18 (4) | O3xv—Mg2—O3xviii | 93.85 (6) |
O3ii—Ba1—O3iii | 122.82 (4) | O3xvi—Mg2—O3xviii | 86.15 (6) |
O3i—Ba1—O3iv | 122.82 (4) | O3xvii—Mg2—O3xviii | 180.00 (6) |
O3ii—Ba1—O3iv | 57.18 (4) | O3xiii—Mg2—Ba1xix | 44.716 (18) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 135.284 (18) |
O3i—Ba1—O3v | 43.99 (5) | O3xv—Mg2—Ba1xix | 98.12 (4) |
O3ii—Ba1—O3v | 136.01 (5) | O3xvi—Mg2—Ba1xix | 81.88 (4) |
O3iii—Ba1—O3v | 95.57 (3) | O3xvii—Mg2—Ba1xix | 44.717 (18) |
O3iv—Ba1—O3v | 84.43 (3) | O3xviii—Mg2—Ba1xix | 135.283 (18) |
O3i—Ba1—O3vi | 136.01 (5) | O3xiii—Mg2—Ba1xx | 135.284 (18) |
O3ii—Ba1—O3vi | 43.99 (5) | O3xiv—Mg2—Ba1xx | 44.716 (18) |
O3iii—Ba1—O3vi | 84.43 (3) | O3xv—Mg2—Ba1xx | 81.88 (4) |
O3iv—Ba1—O3vi | 95.57 (3) | O3xvi—Mg2—Ba1xx | 98.12 (4) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 135.283 (18) |
O3i—Ba1—O3vii | 95.57 (3) | O3xviii—Mg2—Ba1xx | 44.717 (18) |
O3ii—Ba1—O3vii | 84.43 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.99 (5) | O3xiii—Mg2—Ba1xvi | 98.12 (4) |
O3iv—Ba1—O3vii | 136.01 (5) | O3xiv—Mg2—Ba1xvi | 81.88 (4) |
O3v—Ba1—O3vii | 117.10 (5) | O3xv—Mg2—Ba1xvi | 44.716 (18) |
O3vi—Ba1—O3vii | 62.90 (5) | O3xvi—Mg2—Ba1xvi | 135.284 (18) |
O3i—Ba1—O3viii | 84.43 (3) | O3xvii—Mg2—Ba1xvi | 44.718 (18) |
O3ii—Ba1—O3viii | 95.57 (3) | O3xviii—Mg2—Ba1xvi | 135.282 (18) |
O3iii—Ba1—O3viii | 136.01 (5) | Ba1xix—Mg2—Ba1xvi | 77.167 (12) |
O3iv—Ba1—O3viii | 43.99 (5) | Ba1xx—Mg2—Ba1xvi | 102.833 (12) |
O3v—Ba1—O3viii | 62.90 (5) | O3xiii—Mg2—Ba1xxi | 81.88 (4) |
O3vi—Ba1—O3viii | 117.10 (5) | O3xiv—Mg2—Ba1xxi | 98.12 (4) |
O3vii—Ba1—O3viii | 180.00 (2) | O3xv—Mg2—Ba1xxi | 135.284 (18) |
O3i—Ba1—O3ix | 95.57 (3) | O3xvi—Mg2—Ba1xxi | 44.716 (18) |
O3ii—Ba1—O3ix | 84.43 (3) | O3xvii—Mg2—Ba1xxi | 135.282 (18) |
O3iii—Ba1—O3ix | 117.10 (5) | O3xviii—Mg2—Ba1xxi | 44.718 (18) |
O3iv—Ba1—O3ix | 62.90 (5) | Ba1xix—Mg2—Ba1xxi | 102.833 (12) |
O3v—Ba1—O3ix | 57.18 (4) | Ba1xx—Mg2—Ba1xxi | 77.167 (12) |
O3vi—Ba1—O3ix | 122.82 (4) | Ba1xvi—Mg2—Ba1xxi | 180.0 |
O3vii—Ba1—O3ix | 95.57 (3) | O3xiii—Mg2—Ba1xxii | 44.718 (18) |
O3viii—Ba1—O3ix | 84.43 (3) | O3xiv—Mg2—Ba1xxii | 135.282 (18) |
O3i—Ba1—O3x | 84.43 (3) | O3xv—Mg2—Ba1xxii | 44.718 (18) |
O3ii—Ba1—O3x | 95.57 (3) | O3xvi—Mg2—Ba1xxii | 135.282 (18) |
O3iii—Ba1—O3x | 62.90 (5) | O3xvii—Mg2—Ba1xxii | 98.12 (4) |
O3iv—Ba1—O3x | 117.10 (5) | O3xviii—Mg2—Ba1xxii | 81.88 (4) |
O3v—Ba1—O3x | 122.82 (4) | Ba1xix—Mg2—Ba1xxii | 77.167 (12) |
O3vi—Ba1—O3x | 57.18 (4) | Ba1xx—Mg2—Ba1xxii | 102.833 (12) |
O3vii—Ba1—O3x | 84.43 (3) | Ba1xvi—Mg2—Ba1xxii | 77.167 (12) |
O3viii—Ba1—O3x | 95.57 (3) | Ba1xxi—Mg2—Ba1xxii | 102.833 (12) |
O3ix—Ba1—O3x | 180.0 | O3xiii—Mg2—Ba1xxiii | 135.282 (18) |
O3i—Ba1—O3xi | 62.90 (5) | O3xiv—Mg2—Ba1xxiii | 44.718 (18) |
O3ii—Ba1—O3xi | 117.10 (5) | O3xv—Mg2—Ba1xxiii | 135.282 (18) |
O3iii—Ba1—O3xi | 84.43 (3) | O3xvi—Mg2—Ba1xxiii | 44.718 (18) |
O3iv—Ba1—O3xi | 95.57 (3) | O3xvii—Mg2—Ba1xxiii | 81.88 (4) |
O3v—Ba1—O3xi | 84.43 (3) | O3xviii—Mg2—Ba1xxiii | 98.12 (4) |
O3vi—Ba1—O3xi | 95.57 (3) | Ba1xix—Mg2—Ba1xxiii | 102.833 (12) |
O3vii—Ba1—O3xi | 122.82 (4) | Ba1xx—Mg2—Ba1xxiii | 77.167 (12) |
O3viii—Ba1—O3xi | 57.18 (4) | Ba1xvi—Mg2—Ba1xxiii | 102.833 (12) |
O3ix—Ba1—O3xi | 136.01 (5) | Ba1xxi—Mg2—Ba1xxiii | 77.167 (12) |
O3x—Ba1—O3xi | 43.99 (5) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 117.10 (5) | C4xxiv—O3—Mg2xxv | 139.74 (12) |
O3ii—Ba1—O3xii | 62.90 (5) | C4xxiv—O3—Ba1xix | 94.64 (5) |
O3iii—Ba1—O3xii | 95.57 (3) | Mg2xxv—O3—Ba1xix | 105.74 (3) |
O3iv—Ba1—O3xii | 84.43 (3) | C4xxiv—O3—Ba1xxvi | 94.64 (5) |
O3v—Ba1—O3xii | 95.57 (3) | Mg2xxv—O3—Ba1xxvi | 105.74 (3) |
O3vi—Ba1—O3xii | 84.43 (3) | Ba1xix—O3—Ba1xxvi | 117.10 (5) |
O3vii—Ba1—O3xii | 57.18 (4) | O3xxvii—C4—O3xxviii | 119.838 (14) |
O3viii—Ba1—O3xii | 122.82 (4) | O3xxvii—C4—O3xxix | 119.838 (14) |
O3ix—Ba1—O3xii | 43.99 (5) | O3xxviii—C4—O3xxix | 119.838 (14) |
O3x—Ba1—O3xii | 136.01 (5) | O3xxvii—C4—Ba1xvi | 62.73 (5) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xvi | 149.15 (12) |
O3xiii—Mg2—O3xiv | 180.00 (6) | O3xxix—C4—Ba1xvi | 62.73 (5) |
O3xiii—Mg2—O3xv | 86.15 (6) | O3xxvii—C4—Ba1xix | 149.15 (12) |
O3xiv—Mg2—O3xv | 93.85 (6) | O3xxviii—C4—Ba1xix | 62.73 (5) |
O3xiii—Mg2—O3xvi | 93.85 (6) | O3xxix—C4—Ba1xix | 62.73 (5) |
O3xiv—Mg2—O3xvi | 86.15 (6) | Ba1xvi—C4—Ba1xix | 99.07 (4) |
O3xv—Mg2—O3xvi | 180.00 (6) | O3xxvii—C4—Ba1xxii | 62.73 (5) |
O3xiii—Mg2—O3xvii | 86.15 (6) | O3xxviii—C4—Ba1xxii | 62.73 (5) |
O3xiv—Mg2—O3xvii | 93.85 (6) | O3xxix—C4—Ba1xxii | 149.15 (12) |
O3xv—Mg2—O3xvii | 86.15 (6) | Ba1xvi—C4—Ba1xxii | 99.07 (4) |
O3xvi—Mg2—O3xvii | 93.85 (6) | Ba1xix—C4—Ba1xxii | 99.07 (3) |
O3xiii—Mg2—O3xviii | 93.85 (6) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) −x+2/3, −y+1/3, −z+1/3; (xvi) x−2/3, y−1/3, z−1/3; (xvii) x−y−1/3, x−2/3, −z+1/3; (xviii) −x+y+1/3, −x+2/3, z−1/3; (xix) x+1/3, y+2/3, z−1/3; (xx) x−1/3, y−2/3, z−2/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x+1/3, y−1/3, z−1/3; (xxiii) x−1/3, y+1/3, z−2/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
Crystal data top
C6Ba3Mg3O18 | Dx = 3.816 Mg m−3 |
Mr = 845.01 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3m | Cell parameters from 4296 reflections |
a = 5.0277 (4) Å | θ = 1.5–45° |
c = 16.7972 (14) Å | µ = 8.19 mm−1 |
V = 367.71 (7) Å3 | T = 500 K |
Z = 1 | Prismatic |
F(000) = 384 | 0.06 × 0.03 × 0.03 mm |
Data collection top
StoeStadiVari diffractometer | Rint = 0.033 |
Absorption correction: numerical (Stoe & Cie GmbH 2016) | θmax = 45.5°, θmin = 12.5° |
Tmin = 0.7, Tmax = 0.8 | h = −9→10 |
4296 measured reflections | k = −10→9 |
415 independent reflections | l = −33→18 |
415 reflections with I > 2σ(I) | |
Refinement top
Refinement on F2 | 14 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.015 | w = 1/[σ2(Fo2) + (0.018P)2 + 0.2798P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.035 | (Δ/σ)max < 0.001 |
S = 1.12 | Δρmax = 1.46 e Å−3 |
415 reflections | Δρmin = −0.81 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.0000 | 0.0000 | 0.5000 | 0.01686 (5) | |
Mg2 | 0.0000 | 0.0000 | 0.0000 | 0.01337 (15) | |
O3 | 0.85378 (13) | 0.7076 (3) | 0.25766 (8) | 0.0314 (3) | |
C4 | 0.0000 | 0.0000 | 0.26088 (11) | 0.0133 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.01471 (5) | 0.01471 (5) | 0.02116 (8) | 0.00736 (3) | 0.000 | 0.000 |
Mg2 | 0.0113 (2) | 0.0113 (2) | 0.0175 (4) | 0.00566 (11) | 0.000 | 0.000 |
O3 | 0.0397 (6) | 0.0120 (3) | 0.0335 (5) | 0.00599 (17) | 0.00250 (17) | 0.0050 (3) |
C4 | 0.0124 (3) | 0.0124 (3) | 0.0150 (6) | 0.00621 (17) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba1—O3i | 2.9474 (7) | Mg2—O3xviii | 2.0666 (12) |
Ba1—O3ii | 2.9474 (7) | Mg2—Ba1xix | 4.0327 (2) |
Ba1—O3iii | 2.9474 (7) | Mg2—Ba1xx | 4.0327 (2) |
Ba1—O3iv | 2.9474 (7) | Mg2—Ba1xxi | 4.0327 (2) |
Ba1—O3v | 2.9474 (7) | Mg2—Ba1xviii | 4.0327 (2) |
Ba1—O3vi | 2.9474 (7) | Mg2—Ba1xxii | 4.0328 (2) |
Ba1—O3vii | 2.9474 (7) | Mg2—Ba1xxiii | 4.0328 (2) |
Ba1—O3viii | 2.9474 (7) | O3—C4xxiv | 1.2745 (12) |
Ba1—O3ix | 2.9475 (7) | O3—Mg2xxv | 2.0666 (12) |
Ba1—O3x | 2.9475 (7) | O3—Ba1xx | 2.9474 (7) |
Ba1—O3xi | 2.9475 (7) | O3—Ba1xxvi | 2.9475 (7) |
Ba1—O3xii | 2.9475 (7) | C4—O3xxvii | 1.2745 (12) |
Mg2—O3xiii | 2.0666 (12) | C4—O3xxviii | 1.2745 (12) |
Mg2—O3xiv | 2.0666 (12) | C4—O3xxix | 1.2745 (12) |
Mg2—O3xv | 2.0666 (12) | C4—Ba1xviii | 3.3061 (9) |
Mg2—O3xvi | 2.0666 (12) | C4—Ba1xx | 3.3061 (9) |
Mg2—O3xvii | 2.0666 (12) | C4—Ba1xxiii | 3.3061 (9) |
| | | |
O3i—Ba1—O3ii | 180.0 | O3xiv—Mg2—O3xviii | 86.13 (6) |
O3i—Ba1—O3iii | 57.21 (4) | O3xv—Mg2—O3xviii | 93.87 (6) |
O3ii—Ba1—O3iii | 122.79 (5) | O3xvi—Mg2—O3xviii | 86.13 (6) |
O3i—Ba1—O3iv | 122.79 (5) | O3xvii—Mg2—O3xviii | 179.97 (2) |
O3ii—Ba1—O3iv | 57.21 (4) | O3xiii—Mg2—Ba1xix | 135.297 (18) |
O3iii—Ba1—O3iv | 180.0 | O3xiv—Mg2—Ba1xix | 44.703 (18) |
O3i—Ba1—O3v | 43.94 (5) | O3xv—Mg2—Ba1xix | 135.296 (18) |
O3ii—Ba1—O3v | 136.06 (5) | O3xvi—Mg2—Ba1xix | 44.704 (18) |
O3iii—Ba1—O3v | 95.55 (3) | O3xvii—Mg2—Ba1xix | 81.92 (4) |
O3iv—Ba1—O3v | 84.45 (3) | O3xviii—Mg2—Ba1xix | 98.08 (4) |
O3i—Ba1—O3vi | 136.06 (5) | O3xiii—Mg2—Ba1xx | 44.703 (18) |
O3ii—Ba1—O3vi | 43.94 (5) | O3xiv—Mg2—Ba1xx | 135.297 (18) |
O3iii—Ba1—O3vi | 84.45 (3) | O3xv—Mg2—Ba1xx | 44.704 (18) |
O3iv—Ba1—O3vi | 95.55 (3) | O3xvi—Mg2—Ba1xx | 135.296 (18) |
O3v—Ba1—O3vi | 180.0 | O3xvii—Mg2—Ba1xx | 98.08 (4) |
O3i—Ba1—O3vii | 95.55 (3) | O3xviii—Mg2—Ba1xx | 81.92 (4) |
O3ii—Ba1—O3vii | 84.45 (3) | Ba1xix—Mg2—Ba1xx | 180.0 |
O3iii—Ba1—O3vii | 43.94 (5) | O3xiii—Mg2—Ba1xxi | 81.92 (4) |
O3iv—Ba1—O3vii | 136.06 (5) | O3xiv—Mg2—Ba1xxi | 98.08 (4) |
O3v—Ba1—O3vii | 117.06 (5) | O3xv—Mg2—Ba1xxi | 135.296 (18) |
O3vi—Ba1—O3vii | 62.94 (5) | O3xvi—Mg2—Ba1xxi | 44.704 (18) |
O3i—Ba1—O3viii | 84.45 (3) | O3xvii—Mg2—Ba1xxi | 135.297 (18) |
O3ii—Ba1—O3viii | 95.55 (3) | O3xviii—Mg2—Ba1xxi | 44.703 (18) |
O3iii—Ba1—O3viii | 136.06 (5) | Ba1xix—Mg2—Ba1xxi | 77.124 (5) |
O3iv—Ba1—O3viii | 43.94 (5) | Ba1xx—Mg2—Ba1xxi | 102.876 (5) |
O3v—Ba1—O3viii | 62.94 (5) | O3xiii—Mg2—Ba1xviii | 98.08 (4) |
O3vi—Ba1—O3viii | 117.06 (5) | O3xiv—Mg2—Ba1xviii | 81.92 (4) |
O3vii—Ba1—O3viii | 180.0 | O3xv—Mg2—Ba1xviii | 44.704 (18) |
O3i—Ba1—O3ix | 95.54 (3) | O3xvi—Mg2—Ba1xviii | 135.296 (18) |
O3ii—Ba1—O3ix | 84.46 (3) | O3xvii—Mg2—Ba1xviii | 44.703 (18) |
O3iii—Ba1—O3ix | 117.06 (5) | O3xviii—Mg2—Ba1xviii | 135.297 (18) |
O3iv—Ba1—O3ix | 62.94 (5) | Ba1xix—Mg2—Ba1xviii | 102.876 (5) |
O3v—Ba1—O3ix | 57.21 (4) | Ba1xx—Mg2—Ba1xviii | 77.124 (5) |
O3vi—Ba1—O3ix | 122.79 (4) | Ba1xxi—Mg2—Ba1xviii | 180.0 |
O3vii—Ba1—O3ix | 95.54 (3) | O3xiii—Mg2—Ba1xxii | 135.296 (18) |
O3viii—Ba1—O3ix | 84.46 (3) | O3xiv—Mg2—Ba1xxii | 44.704 (18) |
O3i—Ba1—O3x | 84.46 (3) | O3xv—Mg2—Ba1xxii | 81.92 (4) |
O3ii—Ba1—O3x | 95.54 (3) | O3xvi—Mg2—Ba1xxii | 98.08 (4) |
O3iii—Ba1—O3x | 62.94 (5) | O3xvii—Mg2—Ba1xxii | 135.296 (18) |
O3iv—Ba1—O3x | 117.06 (5) | O3xviii—Mg2—Ba1xxii | 44.704 (18) |
O3v—Ba1—O3x | 122.79 (4) | Ba1xix—Mg2—Ba1xxii | 77.124 (5) |
O3vi—Ba1—O3x | 57.21 (4) | Ba1xx—Mg2—Ba1xxii | 102.876 (5) |
O3vii—Ba1—O3x | 84.46 (3) | Ba1xxi—Mg2—Ba1xxii | 77.124 (5) |
O3viii—Ba1—O3x | 95.54 (3) | Ba1xviii—Mg2—Ba1xxii | 102.876 (5) |
O3ix—Ba1—O3x | 180.00 (5) | O3xiii—Mg2—Ba1xxiii | 44.704 (18) |
O3i—Ba1—O3xi | 62.94 (5) | O3xiv—Mg2—Ba1xxiii | 135.296 (18) |
O3ii—Ba1—O3xi | 117.06 (5) | O3xv—Mg2—Ba1xxiii | 98.08 (4) |
O3iii—Ba1—O3xi | 84.46 (3) | O3xvi—Mg2—Ba1xxiii | 81.92 (4) |
O3iv—Ba1—O3xi | 95.54 (3) | O3xvii—Mg2—Ba1xxiii | 44.704 (18) |
O3v—Ba1—O3xi | 84.46 (3) | O3xviii—Mg2—Ba1xxiii | 135.296 (18) |
O3vi—Ba1—O3xi | 95.54 (3) | Ba1xix—Mg2—Ba1xxiii | 102.876 (5) |
O3vii—Ba1—O3xi | 122.79 (4) | Ba1xx—Mg2—Ba1xxiii | 77.124 (5) |
O3viii—Ba1—O3xi | 57.21 (4) | Ba1xxi—Mg2—Ba1xxiii | 102.876 (5) |
O3ix—Ba1—O3xi | 136.06 (5) | Ba1xviii—Mg2—Ba1xxiii | 77.124 (5) |
O3x—Ba1—O3xi | 43.94 (5) | Ba1xxii—Mg2—Ba1xxiii | 180.0 |
O3i—Ba1—O3xii | 117.06 (5) | C4xxiv—O3—Mg2xxv | 139.61 (12) |
O3ii—Ba1—O3xii | 62.94 (5) | C4xxiv—O3—Ba1xx | 94.72 (6) |
O3iii—Ba1—O3xii | 95.54 (3) | Mg2xxv—O3—Ba1xx | 105.74 (3) |
O3iv—Ba1—O3xii | 84.46 (3) | C4xxiv—O3—Ba1xxvi | 94.72 (6) |
O3v—Ba1—O3xii | 95.54 (3) | Mg2xxv—O3—Ba1xxvi | 105.74 (3) |
O3vi—Ba1—O3xii | 84.46 (3) | Ba1xx—O3—Ba1xxvi | 117.06 (5) |
O3vii—Ba1—O3xii | 57.21 (4) | O3xxvii—C4—O3xxviii | 119.823 (15) |
O3viii—Ba1—O3xii | 122.79 (4) | O3xxvii—C4—O3xxix | 119.821 (15) |
O3ix—Ba1—O3xii | 43.94 (5) | O3xxviii—C4—O3xxix | 119.821 (15) |
O3x—Ba1—O3xii | 136.06 (5) | O3xxvii—C4—Ba1xviii | 62.68 (5) |
O3xi—Ba1—O3xii | 180.0 | O3xxviii—C4—Ba1xviii | 148.97 (12) |
O3xiii—Mg2—O3xiv | 180.00 (6) | O3xxix—C4—Ba1xviii | 62.68 (5) |
O3xiii—Mg2—O3xv | 86.13 (6) | O3xxvii—C4—Ba1xx | 148.97 (12) |
O3xiv—Mg2—O3xv | 93.87 (6) | O3xxviii—C4—Ba1xx | 62.68 (5) |
O3xiii—Mg2—O3xvi | 93.87 (6) | O3xxix—C4—Ba1xx | 62.68 (5) |
O3xiv—Mg2—O3xvi | 86.13 (6) | Ba1xviii—C4—Ba1xx | 98.99 (4) |
O3xv—Mg2—O3xvi | 180.00 (6) | O3xxvii—C4—Ba1xxiii | 62.68 (5) |
O3xiii—Mg2—O3xvii | 86.13 (6) | O3xxviii—C4—Ba1xxiii | 62.68 (5) |
O3xiv—Mg2—O3xvii | 93.87 (6) | O3xxix—C4—Ba1xxiii | 148.97 (12) |
O3xv—Mg2—O3xvii | 86.13 (6) | Ba1xviii—C4—Ba1xxiii | 98.99 (4) |
O3xvi—Mg2—O3xvii | 93.87 (6) | Ba1xx—C4—Ba1xxiii | 98.99 (4) |
O3xiii—Mg2—O3xviii | 93.87 (6) | | |
Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) x−1/3, y−2/3, z+1/3; (iii) y−2/3, −x+y+2/3, −z+2/3; (iv) −y+2/3, x−y−2/3, z+1/3; (v) x−y−2/3, x−4/3, −z+2/3; (vi) −x+y+2/3, −x+4/3, z+1/3; (vii) x−y+1/3, x−1/3, −z+2/3; (viii) −x+y−1/3, −x+1/3, z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −y+2/3, x−y+1/3, z+1/3; (xi) x−4/3, y−2/3, z+1/3; (xii) −x+4/3, −y+2/3, −z+2/3; (xiii) y−1/3, −x+y+1/3, −z+1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) x−y−1/3, x−2/3, −z+1/3; (xvi) −x+y+1/3, −x+2/3, z−1/3; (xvii) −x+2/3, −y+1/3, −z+1/3; (xviii) x−2/3, y−1/3, z−1/3; (xix) x−1/3, y−2/3, z−2/3; (xx) x+1/3, y+2/3, z−1/3; (xxi) x+2/3, y+1/3, z−2/3; (xxii) x−1/3, y+1/3, z−2/3; (xxiii) x+1/3, y−1/3, z−1/3; (xxiv) x+1, y+1, z; (xxv) x+2/3, y+1/3, z+1/3; (xxvi) x+4/3, y+2/3, z−1/3; (xxvii) x−1, y−1, z; (xxviii) −y+1, x−y, z; (xxix) −x+y, −x+1, z. |
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