Single crystals of Ba2YAlO5 and of the α and β phases of Ba6Y2Al4O15 suitable for X-ray structure analysis were obtained via grain growth of polycrystalline samples prepared by solid-state reactions. Ba2YAlO5 was found to have a monoclinic crystal structure, with lattice parameters a = 7.2333 (7), b = 6.0254 (5), c = 7.4294 (7) Å and β = 117.249 (3)°, and to belong to the space group P21/m, while α-Ba6Y2Al4O15 was determined to be monoclinic, with a = 5.9019 (2), b = 7.8744 (3), c = 9.6538 (3) Å and β = 107.7940 (10)°, and the space group Pm, and β-Ba6Y2Al4O15 was found to be monoclinic, with a = 7.8310 (2), b = 5.8990 (2), c = 18.3344 (6) Å and β = 91.6065 (11)°, and the space group P2/c. In each of these compounds, BO6 octahedra in ABO3 perovskite-type structures were replaced by AlO4 tetrahedra and YO6 octahedra. Polycrystalline samples in which some Y atoms were replaced with Eu exhibited orange–red luminescence in the range 580–730 nm in response to exposure to radiation having a wavelength of approximately 250 nm.
Supporting information
CCDC references: 2300191; 2300190; 2300189
For all structures, data collection: APEX3 (Bruker, 2019); cell refinement: SAINT (Bruker, 2019); data reduction: SAINT (Bruker, 2019); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2019 (Sheldrick, 2015b); molecular graphics: VESTA (Momma and Izumi, 2011).
Crystal data top
Ba2YAlO5 | F(000) = 408 |
Mr = 470.57 | Dx = 5.429 Mg m−3 |
Monoclinic, P21/m | Mo Kα radiation, λ = 0.71073 Å |
a = 7.2333 (7) Å | Cell parameters from 5316 reflections |
b = 6.0254 (5) Å | θ = 3.1–30.5° |
c = 7.4294 (7) Å | µ = 23.62 mm−1 |
β = 117.249 (3)° | T = 301 K |
V = 287.87 (5) Å3 | Granular, translucent colourless |
Z = 2 | 0.06 × 0.03 × 0.03 mm |
Data collection top
Bruker D8 QUEST diffractometer | 720 independent reflections |
Radiation source: sealed X-ray tube | 702 reflections with I > 2σ(I) |
Detector resolution: 7.3910 pixels mm-1 | Rint = 0.023 |
φ and ω scans | θmax = 27.5°, θmin = 3.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2019) | h = −9→8 |
Tmin = 0.40, Tmax = 0.52 | k = 0→7 |
720 measured reflections | l = 0→9 |
Refinement top
Refinement on F2 | 53 parameters |
Least-squares matrix: full | 12 restraints |
R[F2 > 2σ(F2)] = 0.028 | w = 1/[σ2(Fo2) + (0.0254P)2 + 2.5566P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.068 | (Δ/σ)max < 0.001 |
S = 1.23 | Δρmax = 2.14 e Å−3 |
720 reflections | Δρmin = −1.45 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. |
Refinement. Refined as a 2-domain twin |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.62707 (9) | 0.250000 | 0.88416 (9) | 0.00711 (17) | |
Ba2 | 0.16650 (9) | 0.250000 | 0.36487 (9) | 0.00805 (18) | |
Y1 | 0.10656 (14) | 0.250000 | 0.85782 (14) | 0.0047 (2) | |
Al1 | 0.6730 (4) | 0.250000 | 0.3377 (5) | 0.0062 (6) | |
O1 | 0.7722 (9) | 0.0100 (11) | 0.2756 (9) | 0.0213 (12) | |
O2 | 0.7496 (11) | 0.250000 | 0.5993 (12) | 0.0125 (15) | |
O3 | 0.4040 (11) | 0.250000 | 0.1689 (11) | 0.0113 (15) | |
O4 | 0.000000 | 0.000000 | 0.000000 | 0.0228 (18) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.0059 (3) | 0.0086 (3) | 0.0063 (3) | 0.000000 | 0.0024 (2) | 0.000000 |
Ba2 | 0.0093 (3) | 0.0078 (3) | 0.0062 (3) | 0.000000 | 0.0028 (2) | 0.000000 |
Y1 | 0.0062 (4) | 0.0035 (4) | 0.0049 (4) | 0.000000 | 0.0030 (4) | 0.000000 |
Al1 | 0.0059 (13) | 0.0095 (14) | 0.0023 (13) | 0.000000 | 0.0011 (12) | 0.000000 |
O1 | 0.0212 (15) | 0.0212 (15) | 0.0207 (15) | 0.0032 (9) | 0.0090 (10) | −0.0024 (9) |
O2 | 0.010 (3) | 0.016 (4) | 0.010 (4) | 0.000000 | 0.003 (3) | 0.000000 |
O3 | 0.007 (3) | 0.014 (4) | 0.008 (4) | 0.000000 | 0.000 (3) | 0.000000 |
O4 | 0.022 (2) | 0.023 (2) | 0.023 (2) | −0.0012 (10) | 0.0096 (12) | 0.0011 (10) |
Geometric parameters (Å, º) top
Ba1—O2 | 2.642 (8) | Ba2—O1ix | 2.989 (6) |
Ba1—O4i | 2.8567 (5) | Ba2—O1x | 2.989 (6) |
Ba1—O4ii | 2.8567 (5) | Ba2—O2vi | 3.0606 (13) |
Ba1—O1iii | 2.976 (6) | Ba2—O2v | 3.0606 (13) |
Ba1—O1iv | 2.976 (6) | Ba2—Al1ix | 3.482 (3) |
Ba1—O1v | 3.010 (6) | Ba2—Y1xi | 3.5668 (7) |
Ba1—O1i | 3.010 (6) | Ba2—Y1xii | 3.5668 (7) |
Ba1—O3v | 3.0334 (10) | Y1—O4xiii | 2.1736 (6) |
Ba1—O3vi | 3.0334 (10) | Y1—O4iv | 2.1736 (6) |
Ba1—O3iv | 3.194 (8) | Y1—O1v | 2.236 (6) |
Ba1—Al1iv | 3.231 (3) | Y1—O1i | 2.236 (6) |
Ba1—Y1vii | 3.5622 (11) | Y1—O3iv | 2.328 (7) |
Ba2—O3 | 2.713 (7) | Y1—O2ix | 2.411 (7) |
Ba2—O4 | 2.8422 (5) | Al1—O2 | 1.760 (8) |
Ba2—O4viii | 2.8422 (5) | Al1—O1 | 1.767 (6) |
Ba2—O1i | 2.950 (6) | Al1—O1xiv | 1.767 (6) |
Ba2—O1v | 2.950 (6) | Al1—O3 | 1.767 (8) |
| | | |
O2—Ba1—O4i | 67.94 (13) | O4iv—Y1—Ba2xi | 52.828 (15) |
O2—Ba1—O4ii | 67.94 (13) | O1v—Y1—Ba2xi | 56.57 (16) |
O4i—Ba1—O4ii | 63.647 (14) | O1i—Y1—Ba2xi | 129.22 (16) |
O2—Ba1—O1iii | 133.24 (16) | O3iv—Y1—Ba2xi | 121.63 (3) |
O4i—Ba1—O1iii | 65.63 (11) | O2ix—Y1—Ba2xi | 57.79 (2) |
O4ii—Ba1—O1iii | 95.74 (12) | Ba1ix—Y1—Ba2xi | 71.287 (18) |
O2—Ba1—O1iv | 133.24 (16) | O4xiii—Y1—Ba2xii | 52.828 (15) |
O4i—Ba1—O1iv | 95.74 (12) | O4iv—Y1—Ba2xii | 124.51 (3) |
O4ii—Ba1—O1iv | 65.63 (11) | O1v—Y1—Ba2xii | 129.22 (16) |
O1iii—Ba1—O1iv | 58.2 (2) | O1i—Y1—Ba2xii | 56.57 (15) |
O2—Ba1—O1v | 107.29 (18) | O3iv—Y1—Ba2xii | 121.63 (3) |
O4i—Ba1—O1v | 174.99 (12) | O2ix—Y1—Ba2xii | 57.79 (2) |
O4ii—Ba1—O1v | 116.58 (12) | Ba1ix—Y1—Ba2xii | 71.287 (18) |
O1iii—Ba1—O1v | 118.92 (9) | Ba2xi—Y1—Ba2xii | 115.27 (3) |
O1iv—Ba1—O1v | 88.73 (16) | O4xiii—Y1—Ba2iv | 52.36 (2) |
O2—Ba1—O1i | 107.29 (17) | O4iv—Y1—Ba2iv | 52.36 (2) |
O4i—Ba1—O1i | 116.58 (12) | O1v—Y1—Ba2iv | 125.57 (16) |
O4ii—Ba1—O1i | 174.99 (12) | O1i—Y1—Ba2iv | 125.57 (16) |
O1iii—Ba1—O1i | 88.73 (16) | O3iv—Y1—Ba2iv | 49.10 (18) |
O1iv—Ba1—O1i | 118.92 (9) | O2ix—Y1—Ba2iv | 114.00 (18) |
O1v—Ba1—O1i | 62.7 (2) | Ba1ix—Y1—Ba2iv | 66.12 (2) |
O2—Ba1—O3v | 85.87 (14) | Ba2xi—Y1—Ba2iv | 105.185 (18) |
O4i—Ba1—O3v | 124.50 (13) | Ba2xii—Y1—Ba2iv | 105.185 (18) |
O4ii—Ba1—O3v | 61.25 (13) | O4xiii—Y1—Ba1xv | 52.161 (15) |
O1iii—Ba1—O3v | 125.58 (19) | O4iv—Y1—Ba1xv | 122.76 (3) |
O1iv—Ba1—O3v | 67.44 (19) | O1v—Y1—Ba1xv | 126.61 (16) |
O1v—Ba1—O3v | 55.34 (17) | O1i—Y1—Ba1xv | 55.22 (16) |
O1i—Ba1—O3v | 117.70 (18) | O3iv—Y1—Ba1xv | 56.480 (17) |
O2—Ba1—O3vi | 85.87 (14) | O2ix—Y1—Ba1xv | 122.58 (3) |
O4i—Ba1—O3vi | 61.25 (13) | Ba1ix—Y1—Ba1xv | 105.47 (2) |
O4ii—Ba1—O3vi | 124.50 (13) | Ba2xi—Y1—Ba1xv | 175.48 (3) |
O1iii—Ba1—O3vi | 67.44 (19) | Ba2xii—Y1—Ba1xv | 65.780 (13) |
O1iv—Ba1—O3vi | 125.58 (19) | Ba2iv—Y1—Ba1xv | 70.409 (18) |
O1v—Ba1—O3vi | 117.70 (17) | O4xiii—Y1—Ba1xvi | 122.76 (3) |
O1i—Ba1—O3vi | 55.34 (17) | O4iv—Y1—Ba1xvi | 52.161 (15) |
O3v—Ba1—O3vi | 166.6 (3) | O1v—Y1—Ba1xvi | 55.22 (16) |
O2—Ba1—O3iv | 170.7 (2) | O1i—Y1—Ba1xvi | 126.61 (16) |
O4i—Ba1—O3iv | 119.61 (10) | O3iv—Y1—Ba1xvi | 56.480 (18) |
O4ii—Ba1—O3iv | 119.61 (10) | O2ix—Y1—Ba1xvi | 122.58 (3) |
O1iii—Ba1—O3iv | 53.98 (15) | Ba1ix—Y1—Ba1xvi | 105.47 (2) |
O1iv—Ba1—O3iv | 53.98 (15) | Ba2xi—Y1—Ba1xvi | 65.780 (13) |
O1v—Ba1—O3iv | 64.97 (15) | Ba2xii—Y1—Ba1xvi | 175.48 (3) |
O1i—Ba1—O3iv | 64.97 (15) | Ba2iv—Y1—Ba1xvi | 70.409 (17) |
O3v—Ba1—O3iv | 93.23 (14) | Ba1xv—Y1—Ba1xvi | 112.81 (3) |
O3vi—Ba1—O3iv | 93.23 (14) | O2—Al1—O1 | 109.2 (2) |
O2—Ba1—Al1iv | 157.41 (17) | O2—Al1—O1xiv | 109.2 (2) |
O4i—Ba1—Al1iv | 93.09 (5) | O1—Al1—O1xiv | 109.9 (4) |
O4ii—Ba1—Al1iv | 93.09 (5) | O2—Al1—O3 | 118.1 (4) |
O1iii—Ba1—Al1iv | 32.76 (12) | O1—Al1—O3 | 105.2 (3) |
O1iv—Ba1—Al1iv | 32.76 (12) | O1xiv—Al1—O3 | 105.2 (3) |
O1v—Ba1—Al1iv | 91.90 (12) | O2—Al1—Ba1xvii | 169.0 (3) |
O1i—Ba1—Al1iv | 91.90 (12) | O1—Al1—Ba1xvii | 65.7 (2) |
O3v—Ba1—Al1iv | 95.84 (14) | O1xiv—Al1—Ba1xvii | 65.7 (2) |
O3vi—Ba1—Al1iv | 95.84 (14) | O3—Al1—Ba1xvii | 72.9 (3) |
O3iv—Ba1—Al1iv | 31.92 (14) | O2—Al1—Ba2vii | 98.0 (3) |
O2—Ba1—Y1vii | 42.60 (16) | O1—Al1—Ba2vii | 59.1 (2) |
O4i—Ba1—Y1vii | 37.598 (11) | O1xiv—Al1—Ba2vii | 59.1 (2) |
O4ii—Ba1—Y1vii | 37.598 (11) | O3—Al1—Ba2vii | 143.9 (3) |
O1iii—Ba1—Y1vii | 97.88 (11) | Ba1xvii—Al1—Ba2vii | 70.95 (6) |
O1iv—Ba1—Y1vii | 97.88 (11) | O2—Al1—Ba2vi | 58.14 (6) |
O1v—Ba1—Y1vii | 139.53 (11) | O1—Al1—Ba2vi | 142.2 (2) |
O1i—Ba1—Y1vii | 139.53 (11) | O1xiv—Al1—Ba2vi | 54.5 (2) |
O3v—Ba1—Y1vii | 90.51 (13) | O3—Al1—Ba2vi | 112.11 (12) |
O3vi—Ba1—Y1vii | 90.51 (13) | Ba1xvii—Al1—Ba2vi | 119.37 (5) |
O3iv—Ba1—Y1vii | 146.73 (13) | Ba2vii—Al1—Ba2vi | 86.01 (5) |
Al1iv—Ba1—Y1vii | 114.81 (5) | O2—Al1—Ba2v | 58.14 (6) |
O3—Ba2—O4 | 65.43 (12) | O1—Al1—Ba2v | 54.5 (2) |
O3—Ba2—O4viii | 65.43 (12) | O1xiv—Al1—Ba2v | 142.2 (2) |
O4—Ba2—O4viii | 64.010 (14) | O3—Al1—Ba2v | 112.11 (12) |
O3—Ba2—O1i | 128.04 (16) | Ba1xvii—Al1—Ba2v | 119.37 (5) |
O4—Ba2—O1i | 165.36 (11) | Ba2vii—Al1—Ba2v | 86.01 (5) |
O4viii—Ba2—O1i | 113.87 (12) | Ba2vi—Al1—Ba2v | 113.63 (8) |
O3—Ba2—O1v | 128.04 (16) | O2—Al1—Ba1v | 108.74 (13) |
O4—Ba2—O1v | 113.87 (12) | O1—Al1—Ba1v | 55.5 (2) |
O4viii—Ba2—O1v | 165.36 (11) | O1xiv—Al1—Ba1v | 142.1 (2) |
O1i—Ba2—O1v | 64.2 (2) | O3—Al1—Ba1v | 56.21 (5) |
O3—Ba2—O1ix | 130.94 (16) | Ba1xvii—Al1—Ba1v | 76.84 (5) |
O4—Ba2—O1ix | 65.63 (11) | Ba2vii—Al1—Ba1v | 114.17 (5) |
O4viii—Ba2—O1ix | 95.75 (12) | Ba2vi—Al1—Ba1v | 158.32 (9) |
O1i—Ba2—O1ix | 100.98 (11) | Ba2v—Al1—Ba1v | 62.791 (16) |
O1v—Ba2—O1ix | 71.13 (18) | O2—Al1—Ba1vi | 108.74 (13) |
O3—Ba2—O1x | 130.94 (16) | O1—Al1—Ba1vi | 142.1 (2) |
O4—Ba2—O1x | 95.75 (12) | O1xiv—Al1—Ba1vi | 55.5 (2) |
O4viii—Ba2—O1x | 65.63 (11) | O3—Al1—Ba1vi | 56.21 (4) |
O1i—Ba2—O1x | 71.13 (18) | Ba1xvii—Al1—Ba1vi | 76.84 (5) |
O1v—Ba2—O1x | 100.98 (11) | Ba2vii—Al1—Ba1vi | 114.17 (5) |
O1ix—Ba2—O1x | 57.9 (2) | Ba2vi—Al1—Ba1vi | 62.791 (16) |
O3—Ba2—O2vi | 84.13 (14) | Ba2v—Al1—Ba1vi | 158.32 (9) |
O4—Ba2—O2vi | 125.82 (15) | Ba1v—Al1—Ba1vi | 111.86 (8) |
O4viii—Ba2—O2vi | 62.73 (14) | O2—Al1—Ba2 | 76.3 (3) |
O1i—Ba2—O2vi | 57.10 (19) | O1—Al1—Ba2 | 122.4 (2) |
O1v—Ba2—O2vi | 120.15 (19) | O1xiv—Al1—Ba2 | 122.4 (2) |
O1ix—Ba2—O2vi | 128.80 (18) | O3—Al1—Ba2 | 41.8 (3) |
O1x—Ba2—O2vi | 70.98 (18) | Ba1xvii—Al1—Ba2 | 114.74 (8) |
O3—Ba2—O2v | 84.13 (14) | Ba2vii—Al1—Ba2 | 174.31 (10) |
O4—Ba2—O2v | 62.73 (14) | Ba2vi—Al1—Ba2 | 90.88 (6) |
O4viii—Ba2—O2v | 125.82 (15) | Ba2v—Al1—Ba2 | 90.88 (6) |
O1i—Ba2—O2v | 120.15 (19) | Ba1v—Al1—Ba2 | 68.31 (4) |
O1v—Ba2—O2v | 57.10 (19) | Ba1vi—Al1—Ba2 | 68.31 (4) |
O1ix—Ba2—O2v | 70.98 (18) | Al1—O1—Y1v | 167.8 (4) |
O1x—Ba2—O2v | 128.80 (18) | Al1—O1—Ba2v | 96.3 (2) |
O2vi—Ba2—O2v | 159.7 (3) | Y1v—O1—Ba2v | 95.9 (2) |
O3—Ba2—Al1ix | 148.56 (16) | Al1—O1—Ba1xvii | 81.6 (2) |
O4—Ba2—Al1ix | 88.23 (4) | Y1v—O1—Ba1xvii | 86.66 (18) |
O4viii—Ba2—Al1ix | 88.23 (4) | Ba2v—O1—Ba1xvii | 169.3 (2) |
O1i—Ba2—Al1ix | 77.15 (12) | Al1—O1—Ba2vii | 90.4 (3) |
O1v—Ba2—Al1ix | 77.15 (12) | Y1v—O1—Ba2vii | 84.79 (17) |
O1ix—Ba2—Al1ix | 30.50 (12) | Ba2v—O1—Ba2vii | 108.87 (18) |
O1x—Ba2—Al1ix | 30.50 (12) | Ba1xvii—O1—Ba2vii | 81.69 (16) |
O2vi—Ba2—Al1ix | 99.33 (13) | Al1—O1—Ba1v | 95.6 (2) |
O2v—Ba2—Al1ix | 99.33 (13) | Y1v—O1—Ba1v | 87.8 (2) |
O3—Ba2—Y1xi | 95.93 (8) | Ba2v—O1—Ba1v | 78.47 (15) |
O4—Ba2—Y1xi | 37.545 (15) | Ba1xvii—O1—Ba1v | 91.27 (16) |
O4viii—Ba2—Y1xi | 95.88 (2) | Ba2vii—O1—Ba1v | 170.0 (2) |
O1i—Ba2—Y1xi | 133.66 (11) | Al1—O2—Y1vii | 124.1 (4) |
O1v—Ba2—Y1xi | 78.07 (12) | Al1—O2—Ba1 | 146.4 (4) |
O1ix—Ba2—Y1xi | 38.64 (11) | Y1vii—O2—Ba1 | 89.5 (2) |
O1x—Ba2—Y1xi | 92.08 (12) | Al1—O2—Ba2vi | 92.62 (15) |
O2vi—Ba2—Y1xi | 156.55 (14) | Y1vii—O2—Ba2vi | 80.41 (14) |
O2v—Ba2—Y1xi | 41.80 (14) | Ba1—O2—Ba2vi | 93.22 (15) |
Al1ix—Ba2—Y1xi | 68.77 (3) | Al1—O2—Ba2v | 92.62 (15) |
O3—Ba2—Y1xii | 95.93 (8) | Y1vii—O2—Ba2v | 80.41 (14) |
O4—Ba2—Y1xii | 95.88 (2) | Ba1—O2—Ba2v | 93.22 (15) |
O4viii—Ba2—Y1xii | 37.545 (15) | Ba2vi—O2—Ba2v | 159.7 (3) |
O1i—Ba2—Y1xii | 78.07 (12) | Al1—O3—Y1xvii | 157.1 (4) |
O1v—Ba2—Y1xii | 133.66 (11) | Al1—O3—Ba2 | 112.4 (4) |
O1ix—Ba2—Y1xii | 92.08 (12) | Y1xvii—O3—Ba2 | 90.5 (2) |
O1x—Ba2—Y1xii | 38.64 (11) | Al1—O3—Ba1v | 94.83 (13) |
O2vi—Ba2—Y1xii | 41.80 (14) | Y1xvii—O3—Ba1v | 83.75 (14) |
O2v—Ba2—Y1xii | 156.55 (14) | Ba2—O3—Ba1v | 92.42 (14) |
Al1ix—Ba2—Y1xii | 68.77 (3) | Al1—O3—Ba1vi | 94.83 (13) |
Y1xi—Ba2—Y1xii | 115.27 (3) | Y1xvii—O3—Ba1vi | 83.75 (14) |
O4xiii—Y1—O4iv | 87.74 (3) | Ba2—O3—Ba1vi | 92.42 (14) |
O4xiii—Y1—O1v | 177.55 (16) | Ba1v—O3—Ba1vi | 166.6 (3) |
O4iv—Y1—O1v | 91.62 (16) | Al1—O3—Ba1xvii | 75.2 (3) |
O4xiii—Y1—O1i | 91.62 (16) | Y1xvii—O3—Ba1xvii | 81.9 (2) |
O4iv—Y1—O1i | 177.55 (16) | Ba2—O3—Ba1xvii | 172.4 (3) |
O1v—Y1—O1i | 88.9 (3) | Ba1v—O3—Ba1xvii | 86.77 (14) |
O4xiii—Y1—O3iv | 83.67 (13) | Ba1vi—O3—Ba1xvii | 86.77 (14) |
O4iv—Y1—O3iv | 83.67 (13) | Y1xi—O4—Y1xvii | 180.00 (4) |
O1v—Y1—O3iv | 93.9 (2) | Y1xi—O4—Ba2xviii | 90.37 (2) |
O1i—Y1—O3iv | 93.9 (2) | Y1xvii—O4—Ba2xviii | 89.63 (2) |
O4xiii—Y1—O2ix | 84.17 (13) | Y1xi—O4—Ba2 | 89.63 (2) |
O4iv—Y1—O2ix | 84.17 (13) | Y1xvii—O4—Ba2 | 90.37 (2) |
O1v—Y1—O2ix | 98.1 (2) | Ba2xviii—O4—Ba2 | 180.000 (17) |
O1i—Y1—O2ix | 98.1 (2) | Y1xi—O4—Ba1v | 89.10 (2) |
O3iv—Y1—O2ix | 163.1 (3) | Y1xvii—O4—Ba1v | 90.90 (2) |
O4xiii—Y1—Ba1ix | 53.31 (2) | Ba2xviii—O4—Ba1v | 86.399 (15) |
O4iv—Y1—Ba1ix | 53.31 (2) | Ba2—O4—Ba1v | 93.601 (15) |
O1v—Y1—Ba1ix | 127.86 (16) | Y1xi—O4—Ba1xix | 90.90 (2) |
O1i—Y1—Ba1ix | 127.86 (16) | Y1xvii—O4—Ba1xix | 89.10 (2) |
O3iv—Y1—Ba1ix | 115.22 (18) | Ba2xviii—O4—Ba1xix | 93.601 (15) |
O2ix—Y1—Ba1ix | 47.88 (18) | Ba2—O4—Ba1xix | 86.399 (15) |
O4xiii—Y1—Ba2xi | 124.51 (3) | Ba1v—O4—Ba1xix | 180.0000 |
Symmetry codes: (i) −x+1, y+1/2, −z+1; (ii) x+1, y, z+1; (iii) x, −y+1/2, z+1; (iv) x, y, z+1; (v) −x+1, −y, −z+1; (vi) −x+1, −y+1, −z+1; (vii) x+1, y, z; (viii) −x, y+1/2, −z; (ix) x−1, y, z; (x) x−1, −y+1/2, z; (xi) −x, −y, −z+1; (xii) −x, −y+1, −z+1; (xiii) −x, y+1/2, −z+1; (xiv) x, −y+1/2, z; (xv) −x+1, −y+1, −z+2; (xvi) −x+1, −y, −z+2; (xvii) x, y, z−1; (xviii) −x, −y, −z; (xix) x−1, y, z−1. |
Crystal data top
Ba6Y2Al4O15 | F(000) = 586 |
Mr = 1349.78 | Dx = 5.247 Mg m−3 |
Monoclinic, Pm | Mo Kα radiation, λ = 0.71073 Å |
a = 5.9019 (2) Å | Cell parameters from 5503 reflections |
b = 7.8744 (3) Å | θ = 2.2–27.4° |
c = 9.6538 (3) Å | µ = 20.58 mm−1 |
β = 107.794 (1)° | T = 301 K |
V = 427.19 (3) Å3 | Granular, colourless |
Z = 1 | 0.04 × 0.03 × 0.02 mm |
Data collection top
Bruker D8 QUEST diffractometer | 2097 independent reflections |
Radiation source: sealed X-ray tube | 1868 reflections with I > 2σ(I) |
Detector resolution: 7.3910 pixels mm-1 | Rint = 0.039 |
ω and φ scan | θmax = 27.4°, θmin = 2.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2019) | h = −7→7 |
Tmin = 0.57, Tmax = 0.70 | k = −10→10 |
12475 measured reflections | l = −12→12 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0125P)2 + 2.9474P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.028 | (Δ/σ)max < 0.001 |
wR(F2) = 0.060 | Δρmax = 1.32 e Å−3 |
S = 1.10 | Δρmin = −1.83 e Å−3 |
2097 reflections | Absolute structure: Refined as an inversion twin |
100 parameters | Absolute structure parameter: 0.54 (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. |
Refinement. Refined as a 2-component inversion twin |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 0.4671 (19) | 0.23574 (19) | 0.4810 (13) | 0.0205 (4) | |
Ba2 | 0.1382 (19) | 0.2619 (2) | 0.8231 (13) | 0.0172 (3) | |
Ba3 | 0.754 (2) | 0.2503 (4) | 0.1526 (13) | 0.0183 (3) | 0.5 |
Ba3B | 0.852 (2) | 0.2500 (4) | 0.1528 (13) | 0.0183 (3) | 0.5 |
Y1 | 0.964 (2) | 0.500000 | 0.4732 (13) | 0.0101 (7) | |
Y2 | 0.641 (2) | 0.000000 | 0.8282 (13) | 0.0059 (6) | |
Al1 | 0.322 (3) | 0.4724 (17) | 0.1837 (18) | 0.009 (3)* | 0.5 |
Al2 | 0.286 (3) | 0.0370 (14) | 0.1124 (17) | 0.006 (3)* | 0.5 |
Al3 | 0.617 (2) | 0.500000 | 0.7793 (14) | 0.0068 (18)* | |
Al4 | 0.000 (2) | 0.000000 | 0.5438 (15) | 0.0035 (16)* | |
O1 | 0.310 (5) | 0.500000 | 0.653 (2) | 0.018 (5)* | |
O2 | 0.449 (4) | 0.000000 | −0.002 (2) | 0.018 (4)* | |
O3 | 0.794 (5) | 0.500000 | 0.649 (3) | 0.021 (5)* | |
O4 | 0.622 (2) | 0.500000 | 0.2981 (12) | 0.008 (4)* | |
O5 | 0.954 (4) | 0.2002 (19) | 0.452 (2) | 0.014 (3)* | |
O6 | 0.654 (4) | 0.2970 (19) | 0.8566 (19) | 0.015 (3)* | |
O7 | 0.000000 | 0.000000 | 0.000000 | 0.021 (5)* | |
O8 | 0.809 (4) | 0.000000 | 0.649 (2) | 0.005 (4)* | |
O9 | 0.294 (4) | 0.000000 | 0.652 (2) | 0.007 (4)* | |
O10 | 0.125 (4) | 0.500000 | 0.297 (2) | 0.011 (4)* | |
O11 | 0.330 (4) | 0.071 (3) | 0.275 (3) | 0.027 (5)* | 0.5 |
O12 | 0.320 (6) | 0.252 (4) | 0.153 (4) | 0.024 (4)* | 0.5 |
O13 | 0.207 (4) | 0.429 (3) | 0.027 (3) | 0.030 (5)* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.0151 (11) | 0.0228 (7) | 0.0240 (9) | 0.0051 (8) | 0.0067 (6) | 0.0171 (8) |
Ba2 | 0.0081 (9) | 0.0238 (7) | 0.0217 (6) | 0.0032 (7) | 0.0073 (5) | 0.0101 (7) |
Ba3 | 0.0262 (8) | 0.0161 (3) | 0.0110 (3) | −0.0020 (7) | 0.0032 (6) | −0.0064 (2) |
Ba3B | 0.0262 (8) | 0.0161 (3) | 0.0110 (3) | −0.0020 (7) | 0.0032 (6) | −0.0064 (2) |
Y1 | 0.0064 (14) | 0.0169 (15) | 0.0089 (14) | 0.000000 | 0.0050 (9) | 0.000000 |
Y2 | 0.0062 (13) | 0.0078 (12) | 0.0022 (10) | 0.000000 | −0.0011 (8) | 0.000000 |
Geometric parameters (Å, º) top
Ba1—O11 | 2.30 (2) | Ba3B—O11vi | 3.05 (2) |
Ba1—O8 | 2.856 (15) | Ba3B—O13vi | 3.06 (2) |
Ba1—O9 | 2.872 (16) | Ba3B—O2 | 3.099 (16) |
Ba1—O3 | 2.963 (18) | Ba3B—O12 | 3.14 (3) |
Ba1—O5i | 2.971 (18) | Ba3B—Al2vi | 3.183 (13) |
Ba1—O5 | 2.981 (18) | Y1—O10vi | 2.192 (18) |
Ba1—O1 | 2.983 (18) | Y1—O4 | 2.201 (12) |
Ba1—O12 | 3.02 (4) | Y1—O3 | 2.22 (3) |
Ba1—O4 | 3.045 (10) | Y1—O1vi | 2.24 (2) |
Ba1—O10 | 3.063 (12) | Y1—O5vii | 2.368 (15) |
Ba1—O11ii | 3.07 (2) | Y1—O5 | 2.368 (15) |
Ba1—Al1 | 3.308 (12) | Y2—O9 | 2.23 (2) |
Ba2—O13iii | 2.30 (2) | Y2—O8 | 2.24 (2) |
Ba2—O1 | 2.872 (19) | Y2—O7viii | 2.255 (11) |
Ba2—O3i | 2.893 (19) | Y2—O2iii | 2.26 (2) |
Ba2—O2iii | 2.928 (14) | Y2—O6ii | 2.353 (15) |
Ba2—O7iii | 2.947 (9) | Y2—O6 | 2.353 (15) |
Ba2—O9 | 2.958 (15) | Al1—Al1vii | 0.43 (3) |
Ba2—O8i | 2.974 (15) | Al1—O13 | 1.49 (2) |
Ba2—O6 | 2.977 (18) | Al1—O13vii | 1.65 (2) |
Ba2—O6i | 2.983 (18) | Al1—O12 | 1.76 (4) |
Ba2—O12iii | 3.03 (4) | Al1—O4 | 1.792 (17) |
Ba2—O13iv | 3.08 (2) | Al1—O10 | 1.83 (2) |
Ba2—Al2iii | 3.195 (11) | Al1—O12vii | 2.19 (4) |
Ba3—Ba3B | 0.5800 (17) | Al2—Al2ii | 0.58 (2) |
Ba3—O12 | 2.56 (3) | Al2—O11 | 1.54 (2) |
Ba3—O4 | 2.667 (10) | Al2—O2 | 1.70 (2) |
Ba3—O6v | 2.760 (14) | Al2—O7 | 1.730 (15) |
Ba3—O2 | 2.777 (14) | Al2—O11ii | 1.74 (2) |
Ba3—O5 | 2.796 (15) | Al2—O12 | 1.74 (4) |
Ba3—O10vi | 2.955 (13) | Al2—O12ii | 2.31 (4) |
Ba3—O7vi | 3.077 (11) | Al3—O6vii | 1.750 (15) |
Ba3—Al2 | 3.154 (12) | Al3—O6 | 1.750 (15) |
Ba3—Al1 | 3.183 (14) | Al3—O1 | 1.85 (3) |
Ba3—Al1vii | 3.441 (13) | Al3—O3 | 1.86 (3) |
Ba3—Al2ii | 3.499 (12) | Al4—O9 | 1.73 (2) |
Ba3B—O10vi | 2.651 (11) | Al4—O8i | 1.74 (2) |
Ba3B—O7vi | 2.756 (10) | Al4—O5ix | 1.788 (15) |
Ba3B—O12vi | 2.76 (3) | Al4—O5i | 1.788 (15) |
Ba3B—O6v | 2.763 (14) | O11—O11ii | 1.11 (4) |
Ba3B—O5 | 2.793 (16) | O13—O13vii | 1.13 (4) |
Ba3B—O4 | 2.976 (12) | | |
| | | |
O11—Ba1—O8 | 97.2 (6) | Ba3Bi—Al1—Ba3Bxiii | 72.1 (3) |
O11—Ba1—O9 | 92.2 (6) | Ba1—Al1—Ba3Bxiii | 114.7 (4) |
O8—Ba1—O9 | 64.3 (6) | Ba3vii—Al1—Ba3Bxiii | 100.8 (3) |
O11—Ba1—O3 | 150.1 (7) | Al2ii—Al2—O11 | 99.9 (9) |
O8—Ba1—O3 | 85.2 (6) | Al2ii—Al2—O2 | 80.1 (4) |
O9—Ba1—O3 | 115.2 (6) | O11—Al2—O2 | 138.1 (12) |
O11—Ba1—O5i | 77.7 (6) | Al2ii—Al2—O7 | 80.3 (4) |
O8—Ba1—O5i | 121.0 (5) | O11—Al2—O7 | 119.9 (11) |
O9—Ba1—O5i | 57.4 (5) | O2—Al2—O7 | 101.6 (9) |
O3—Ba1—O5i | 126.4 (6) | Al2ii—Al2—O11ii | 60.8 (8) |
O11—Ba1—O5 | 87.8 (6) | O11—Al2—O11ii | 39.2 (14) |
O8—Ba1—O5 | 57.3 (5) | O2—Al2—O11ii | 123.3 (10) |
O9—Ba1—O5 | 121.0 (5) | O7—Al2—O11ii | 109.5 (10) |
O3—Ba1—O5 | 68.4 (6) | Al2ii—Al2—O12 | 167.4 (13) |
O5i—Ba1—O5 | 165.1 (6) | O11—Al2—O12 | 68.4 (15) |
O11—Ba1—O1 | 141.9 (7) | O2—Al2—O12 | 105.2 (13) |
O8—Ba1—O1 | 115.0 (5) | O7—Al2—O12 | 109.2 (13) |
O9—Ba1—O1 | 84.5 (6) | O11ii—Al2—O12 | 107.4 (15) |
O3—Ba1—O1 | 57.8 (7) | Al2ii—Al2—O12ii | 9.4 (10) |
O5i—Ba1—O1 | 68.6 (6) | O11—Al2—O12ii | 91.1 (13) |
O5—Ba1—O1 | 126.2 (6) | O2—Al2—O12ii | 84.4 (10) |
O11—Ba1—O12 | 37.6 (8) | O7—Al2—O12ii | 87.6 (10) |
O8—Ba1—O12 | 123.4 (7) | O11ii—Al2—O12ii | 52.0 (11) |
O9—Ba1—O12 | 126.3 (7) | O12—Al2—O12ii | 158 (2) |
O3—Ba1—O12 | 118.3 (7) | Al2ii—Al2—Ba3 | 122.2 (2) |
O5i—Ba1—O12 | 87.0 (7) | O11—Al2—Ba3 | 85.1 (9) |
O5—Ba1—O12 | 83.2 (7) | O2—Al2—Ba3 | 61.5 (6) |
O1—Ba1—O12 | 121.1 (7) | O7—Al2—Ba3 | 144.8 (6) |
O11—Ba1—O4 | 88.5 (6) | O11ii—Al2—Ba3 | 105.4 (8) |
O8—Ba1—O4 | 119.3 (5) | O12—Al2—Ba3 | 54.2 (12) |
O9—Ba1—O4 | 176.2 (4) | O12ii—Al2—Ba3 | 118.5 (10) |
O3—Ba1—O4 | 65.0 (5) | Al2ii—Al2—Ba3Bi | 121.8 (2) |
O5i—Ba1—O4 | 119.2 (4) | O11—Al2—Ba3Bi | 71.0 (9) |
O5—Ba1—O4 | 62.7 (4) | O2—Al2—Ba3Bi | 143.8 (8) |
O1—Ba1—O4 | 92.6 (4) | O7—Al2—Ba3Bi | 59.9 (4) |
O12—Ba1—O4 | 53.4 (7) | O11ii—Al2—Ba3Bi | 92.8 (8) |
O11—Ba1—O10 | 83.5 (6) | O12—Al2—Ba3Bi | 60.1 (12) |
O8—Ba1—O10 | 176.6 (5) | O12ii—Al2—Ba3Bi | 122.1 (10) |
O9—Ba1—O10 | 119.1 (5) | Ba3—Al2—Ba3Bi | 114.3 (4) |
O3—Ba1—O10 | 92.6 (4) | Al2ii—Al2—Ba2v | 123.66 (19) |
O5i—Ba1—O10 | 62.4 (4) | O11—Al2—Ba2v | 135.6 (10) |
O5—Ba1—O10 | 119.5 (5) | O2—Al2—Ba2v | 65.4 (6) |
O1—Ba1—O10 | 65.7 (5) | O7—Al2—Ba2v | 65.9 (5) |
O12—Ba1—O10 | 55.6 (7) | O11ii—Al2—Ba2v | 171.3 (9) |
O4—Ba1—O10 | 57.3 (4) | O12—Al2—Ba2v | 68.7 (13) |
O11—Ba1—O11ii | 17.4 (7) | O12ii—Al2—Ba2v | 132.9 (10) |
O8—Ba1—O11ii | 81.8 (5) | Ba3—Al2—Ba2v | 78.9 (3) |
O9—Ba1—O11ii | 78.1 (5) | Ba3Bi—Al2—Ba2v | 78.5 (3) |
O3—Ba1—O11ii | 154.8 (6) | Al2ii—Al2—Ba3ii | 49.72 (19) |
O5i—Ba1—O11ii | 78.8 (5) | O11—Al2—Ba3ii | 96.7 (9) |
O5—Ba1—O11ii | 86.4 (5) | O2—Al2—Ba3ii | 51.4 (6) |
O1—Ba1—O11ii | 147.4 (6) | O7—Al2—Ba3ii | 123.2 (5) |
O12—Ba1—O11ii | 54.6 (8) | O11ii—Al2—Ba3ii | 71.9 (8) |
O4—Ba1—O11ii | 103.2 (4) | O12—Al2—Ba3ii | 124.9 (12) |
O10—Ba1—O11ii | 99.3 (4) | O12ii—Al2—Ba3ii | 47.0 (9) |
O11—Ba1—Al1 | 68.9 (6) | Ba3—Al2—Ba3ii | 72.5 (3) |
O8—Ba1—Al1 | 144.2 (5) | Ba3Bi—Al2—Ba3ii | 164.7 (4) |
O9—Ba1—Al1 | 145.0 (5) | Ba2v—Al2—Ba3ii | 116.8 (3) |
O3—Ba1—Al1 | 91.9 (4) | Al2ii—Al2—Ba3Bix | 50.12 (19) |
O5i—Ba1—Al1 | 89.1 (3) | O11—Al2—Ba3Bix | 84.2 (9) |
O5—Ba1—Al1 | 88.5 (4) | O2—Al2—Ba3Bix | 122.5 (6) |
O1—Ba1—Al1 | 92.7 (4) | O7—Al2—Ba3Bix | 50.1 (4) |
O12—Ba1—Al1 | 31.9 (7) | O11ii—Al2—Ba3Bix | 59.9 (8) |
O4—Ba1—Al1 | 32.4 (3) | O12—Al2—Ba3Bix | 129.8 (12) |
O10—Ba1—Al1 | 33.1 (4) | O12ii—Al2—Ba3Bix | 51.5 (9) |
O11ii—Ba1—Al1 | 86.2 (4) | Ba3—Al2—Ba3Bix | 165.1 (4) |
O13iii—Ba2—O1 | 96.7 (6) | Ba3Bi—Al2—Ba3Bix | 71.7 (3) |
O13iii—Ba2—O3i | 92.1 (6) | Ba2v—Al2—Ba3Bix | 116.0 (3) |
O1—Ba2—O3i | 63.4 (7) | Ba3ii—Al2—Ba3Bix | 98.5 (3) |
O13iii—Ba2—O2iii | 89.5 (6) | O6vii—Al3—O6 | 132.1 (10) |
O1—Ba2—O2iii | 121.4 (6) | O6vii—Al3—O1 | 104.5 (6) |
O3i—Ba2—O2iii | 174.7 (6) | O6—Al3—O1 | 104.5 (6) |
O13iii—Ba2—O7iii | 84.8 (6) | O6vii—Al3—O3 | 105.4 (6) |
O1—Ba2—O7iii | 175.0 (5) | O6—Al3—O3 | 105.4 (6) |
O3i—Ba2—O7iii | 121.4 (5) | O1—Al3—O3 | 101.3 (12) |
O2iii—Ba2—O7iii | 53.8 (4) | O6vii—Al3—Ba1 | 151.2 (5) |
O13iii—Ba2—O9 | 150.7 (7) | O6—Al3—Ba1 | 76.8 (5) |
O1—Ba2—O9 | 85.0 (6) | O1—Al3—Ba1 | 60.0 (6) |
O3i—Ba2—O9 | 114.2 (6) | O3—Al3—Ba1 | 59.4 (6) |
O2iii—Ba2—O9 | 65.4 (5) | O6vii—Al3—Ba1vii | 76.8 (5) |
O7iii—Ba2—O9 | 91.4 (3) | O6—Al3—Ba1vii | 151.2 (5) |
O13iii—Ba2—O8i | 142.5 (7) | O1—Al3—Ba1vii | 60.0 (6) |
O1—Ba2—O8i | 114.5 (5) | O3—Al3—Ba1vii | 59.4 (6) |
O3i—Ba2—O8i | 84.3 (6) | Ba1—Al3—Ba1vii | 74.40 (14) |
O2iii—Ba2—O8i | 91.3 (3) | O6vii—Al3—Ba2x | 58.0 (6) |
O7iii—Ba2—O8i | 66.0 (4) | O6—Al3—Ba2x | 116.5 (6) |
O9—Ba2—O8i | 57.5 (6) | O1—Al3—Ba2x | 136.5 (5) |
O13iii—Ba2—O6 | 86.9 (6) | O3—Al3—Ba2x | 55.3 (6) |
O1—Ba2—O6 | 58.2 (6) | Ba1—Al3—Ba2x | 114.6 (2) |
O3i—Ba2—O6 | 121.1 (6) | Ba1vii—Al3—Ba2x | 76.72 (12) |
O2iii—Ba2—O6 | 64.0 (4) | O6vii—Al3—Ba2vi | 116.5 (6) |
O7iii—Ba2—O6 | 117.2 (3) | O6—Al3—Ba2vi | 58.0 (6) |
O9—Ba2—O6 | 69.1 (5) | O1—Al3—Ba2vi | 136.5 (5) |
O8i—Ba2—O6 | 126.6 (5) | O3—Al3—Ba2vi | 55.3 (6) |
O13iii—Ba2—O6i | 77.2 (6) | Ba1—Al3—Ba2vi | 76.72 (12) |
O1—Ba2—O6i | 121.2 (5) | Ba1vii—Al3—Ba2vi | 114.6 (2) |
O3i—Ba2—O6i | 58.5 (6) | Ba2x—Al3—Ba2vi | 64.50 (15) |
O2iii—Ba2—O6i | 117.1 (5) | O6vii—Al3—Ba2vii | 57.5 (6) |
O7iii—Ba2—O6i | 63.8 (3) | O6—Al3—Ba2vii | 115.8 (6) |
O9—Ba2—O6i | 126.6 (5) | O1—Al3—Ba2vii | 54.4 (6) |
O8i—Ba2—O6i | 69.1 (5) | O3—Al3—Ba2vii | 135.8 (6) |
O6—Ba2—O6i | 164.0 (6) | Ba1—Al3—Ba2vii | 114.3 (2) |
O13iii—Ba2—O12iii | 37.0 (8) | Ba1vii—Al3—Ba2vii | 76.57 (12) |
O1—Ba2—O12iii | 122.8 (8) | Ba2x—Al3—Ba2vii | 113.96 (5) |
O3i—Ba2—O12iii | 125.9 (8) | Ba2vi—Al3—Ba2vii | 166.9 (2) |
O2iii—Ba2—O12iii | 54.5 (7) | O6vii—Al3—Ba2 | 115.8 (6) |
O7iii—Ba2—O12iii | 56.4 (6) | O6—Al3—Ba2 | 57.5 (6) |
O9—Ba2—O12iii | 119.8 (7) | O1—Al3—Ba2 | 54.4 (6) |
O8i—Ba2—O12iii | 122.3 (7) | O3—Al3—Ba2 | 135.8 (6) |
O6—Ba2—O12iii | 82.3 (7) | Ba1—Al3—Ba2 | 76.57 (12) |
O6i—Ba2—O12iii | 86.1 (7) | Ba1vii—Al3—Ba2 | 114.3 (2) |
O13iii—Ba2—O13iv | 17.4 (7) | Ba2x—Al3—Ba2 | 166.9 (2) |
O1—Ba2—O13iv | 81.3 (5) | Ba2vi—Al3—Ba2 | 113.96 (5) |
O3i—Ba2—O13iv | 77.9 (5) | Ba2vii—Al3—Ba2 | 64.28 (15) |
O2iii—Ba2—O13iv | 104.5 (5) | O9—Al4—O8i | 110.8 (10) |
O7iii—Ba2—O13iv | 100.9 (4) | O9—Al4—O5ix | 105.8 (7) |
O9—Ba2—O13iv | 154.8 (5) | O8i—Al4—O5ix | 105.2 (7) |
O8i—Ba2—O13iv | 147.6 (6) | O9—Al4—O5i | 105.8 (7) |
O6—Ba2—O13iv | 85.8 (5) | O8i—Al4—O5i | 105.2 (7) |
O6i—Ba2—O13iv | 78.5 (5) | O5ix—Al4—O5i | 123.7 (10) |
O12iii—Ba2—O13iv | 54.1 (7) | O9—Al4—Ba2 | 63.5 (5) |
O13iii—Ba2—Al2iii | 68.7 (6) | O8i—Al4—Ba2 | 64.0 (5) |
O1—Ba2—Al2iii | 144.2 (5) | O5ix—Al4—Ba2 | 156.9 (5) |
O3i—Ba2—Al2iii | 145.3 (6) | O5i—Al4—Ba2 | 79.4 (5) |
O2iii—Ba2—Al2iii | 31.8 (4) | O9—Al4—Ba2ii | 63.5 (5) |
O7iii—Ba2—Al2iii | 32.4 (3) | O8i—Al4—Ba2ii | 64.0 (5) |
O9—Ba2—Al2iii | 93.0 (3) | O5ix—Al4—Ba2ii | 79.4 (5) |
O8i—Ba2—Al2iii | 93.7 (4) | O5i—Al4—Ba2ii | 156.9 (5) |
O6—Ba2—Al2iii | 87.7 (3) | Ba2—Al4—Ba2ii | 77.54 (17) |
O6i—Ba2—Al2iii | 88.4 (4) | O9—Al4—Ba1 | 54.0 (5) |
O12iii—Ba2—Al2iii | 32.3 (7) | O8i—Al4—Ba1 | 141.5 (4) |
O13iv—Ba2—Al2iii | 86.1 (4) | O5ix—Al4—Ba1 | 112.9 (6) |
Ba3B—Ba3—O12 | 179.8 (10) | O5i—Al4—Ba1 | 57.3 (6) |
Ba3B—Ba3—O4 | 117.0 (5) | Ba2—Al4—Ba1 | 78.47 (12) |
O12—Ba3—O4 | 62.8 (8) | Ba2ii—Al4—Ba1 | 117.3 (2) |
Ba3B—Ba3—O6v | 84.3 (5) | O9—Al4—Ba1ii | 54.0 (5) |
O12—Ba3—O6v | 95.9 (10) | O8i—Al4—Ba1ii | 141.5 (4) |
O4—Ba3—O6v | 116.3 (4) | O5ix—Al4—Ba1ii | 57.3 (6) |
Ba3B—Ba3—O2 | 118.8 (5) | O5i—Al4—Ba1ii | 112.9 (6) |
O12—Ba3—O2 | 61.3 (9) | Ba2—Al4—Ba1ii | 117.3 (2) |
O4—Ba3—O2 | 124.1 (5) | Ba2ii—Al4—Ba1ii | 78.47 (12) |
O6v—Ba3—O2 | 68.9 (5) | Ba1—Al4—Ba1ii | 63.53 (14) |
Ba3B—Ba3—O5 | 83.8 (5) | O9—Al4—Ba1ix | 141.0 (4) |
O12—Ba3—O5 | 96.1 (9) | O8i—Al4—Ba1ix | 53.0 (5) |
O4—Ba3—O5 | 70.0 (4) | O5ix—Al4—Ba1ix | 57.3 (6) |
O6v—Ba3—O5 | 168.0 (7) | O5i—Al4—Ba1ix | 112.6 (6) |
O2—Ba3—O5 | 117.1 (5) | Ba2—Al4—Ba1ix | 116.9 (2) |
Ba3B—Ba3—O10vi | 53.4 (5) | Ba2ii—Al4—Ba1ix | 78.26 (12) |
O12—Ba3—O10vi | 126.4 (9) | Ba1—Al4—Ba1ix | 161.2 (3) |
O4—Ba3—O10vi | 63.6 (4) | Ba1ii—Al4—Ba1ix | 113.25 (6) |
O6v—Ba3—O10vi | 106.9 (5) | O9—Al4—Ba1i | 141.0 (4) |
O2—Ba3—O10vi | 172.1 (7) | O8i—Al4—Ba1i | 53.0 (5) |
O5—Ba3—O10vi | 65.8 (4) | O5ix—Al4—Ba1i | 112.6 (6) |
Ba3B—Ba3—O7vi | 51.8 (4) | O5i—Al4—Ba1i | 57.3 (6) |
O12—Ba3—O7vi | 128.4 (8) | Ba2—Al4—Ba1i | 78.26 (12) |
O4—Ba3—O7vi | 168.7 (4) | Ba2ii—Al4—Ba1i | 116.9 (2) |
O6v—Ba3—O7vi | 64.7 (4) | Ba1—Al4—Ba1i | 113.25 (6) |
O2—Ba3—O7vi | 67.1 (4) | Ba1ii—Al4—Ba1i | 161.2 (3) |
O5—Ba3—O7vi | 107.1 (4) | Ba1ix—Al4—Ba1i | 63.23 (14) |
O10vi—Ba3—O7vi | 105.1 (4) | Al3—O1—Y1i | 171.2 (14) |
Ba3B—Ba3—Al2 | 146.8 (4) | Al3—O1—Ba2vii | 94.1 (7) |
O12—Ba3—Al2 | 33.4 (8) | Y1i—O1—Ba2vii | 92.6 (8) |
O4—Ba3—Al2 | 94.1 (4) | Al3—O1—Ba2 | 94.1 (7) |
O6v—Ba3—Al2 | 92.4 (4) | Y1i—O1—Ba2 | 92.6 (8) |
O2—Ba3—Al2 | 32.5 (5) | Ba2vii—O1—Ba2 | 81.5 (7) |
O5—Ba3—Al2 | 97.4 (4) | Al3—O1—Ba1 | 87.5 (8) |
O10vi—Ba3—Al2 | 155.2 (4) | Y1i—O1—Ba1 | 86.2 (6) |
O7vi—Ba3—Al2 | 97.1 (3) | Ba2vii—O1—Ba1 | 176.3 (8) |
Ba3B—Ba3—Al1 | 146.4 (5) | Ba2—O1—Ba1 | 94.99 (5) |
O12—Ba3—Al1 | 33.5 (8) | Al3—O1—Ba1vii | 87.5 (8) |
O4—Ba3—Al1 | 34.3 (3) | Y1i—O1—Ba1vii | 86.2 (6) |
O6v—Ba3—Al1 | 95.8 (4) | Ba2vii—O1—Ba1vii | 94.99 (5) |
O2—Ba3—Al1 | 92.0 (5) | Ba2—O1—Ba1vii | 176.3 (8) |
O5—Ba3—Al1 | 94.4 (4) | Ba1—O1—Ba1vii | 88.5 (7) |
O10vi—Ba3—Al1 | 95.2 (4) | Al2—O2—Al2ii | 19.7 (8) |
O7vi—Ba3—Al1 | 155.0 (3) | Al2—O2—Y2v | 169.1 (6) |
Al2—Ba3—Al1 | 66.9 (3) | Al2ii—O2—Y2v | 169.1 (6) |
Ba3B—Ba3—Al1vii | 140.4 (5) | Al2—O2—Ba3ii | 100.0 (8) |
O12—Ba3—Al1vii | 39.5 (8) | Al2ii—O2—Ba3ii | 86.0 (6) |
O4—Ba3—Al1vii | 30.9 (3) | Y2v—O2—Ba3ii | 90.2 (6) |
O6v—Ba3—Al1vii | 94.4 (4) | Al2—O2—Ba3 | 86.0 (6) |
O2—Ba3—Al1vii | 97.0 (4) | Al2ii—O2—Ba3 | 100.0 (8) |
O5—Ba3—Al1vii | 95.1 (4) | Y2v—O2—Ba3 | 90.2 (6) |
O10vi—Ba3—Al1vii | 90.0 (4) | Ba3ii—O2—Ba3 | 90.4 (6) |
O7vi—Ba3—Al1vii | 156.8 (3) | Al2—O2—Ba2xiv | 96.7 (8) |
Al2—Ba3—Al1vii | 72.8 (4) | Al2ii—O2—Ba2xiv | 82.8 (7) |
Al1—Ba3—Al1vii | 6.1 (4) | Y2v—O2—Ba2xiv | 87.0 (5) |
Ba3B—Ba3—Al2ii | 138.9 (4) | Ba3ii—O2—Ba2xiv | 89.95 (7) |
O12—Ba3—Al2ii | 41.3 (8) | Ba3—O2—Ba2xiv | 177.2 (8) |
O4—Ba3—Al2ii | 100.8 (4) | Al2—O2—Ba2v | 82.8 (7) |
O6v—Ba3—Al2ii | 93.4 (4) | Al2ii—O2—Ba2v | 96.7 (8) |
O2—Ba3—Al2ii | 28.6 (4) | Y2v—O2—Ba2v | 87.0 (5) |
O5—Ba3—Al2ii | 95.3 (4) | Ba3ii—O2—Ba2v | 177.2 (8) |
O10vi—Ba3—Al2ii | 158.2 (4) | Ba3—O2—Ba2v | 89.95 (7) |
O7vi—Ba3—Al2ii | 90.3 (2) | Ba2xiv—O2—Ba2v | 89.5 (5) |
Al2—Ba3—Al2ii | 8.1 (3) | Al2—O2—Ba3Bii | 107.4 (8) |
Al1—Ba3—Al2ii | 74.8 (4) | Al2ii—O2—Ba3Bii | 94.7 (7) |
Al1vii—Ba3—Al2ii | 80.7 (3) | Y2v—O2—Ba3Bii | 82.4 (5) |
Ba3—Ba3B—O10vi | 116.5 (5) | Ba3ii—O2—Ba3Bii | 9.43 (9) |
Ba3—Ba3B—O7vi | 118.7 (4) | Ba3—O2—Ba3Bii | 85.1 (5) |
O10vi—Ba3B—O7vi | 124.8 (5) | Ba2xiv—O2—Ba3Bii | 94.84 (10) |
Ba3—Ba3B—O12vi | 179.4 (9) | Ba2v—O2—Ba3Bii | 168.3 (7) |
O10vi—Ba3B—O12vi | 63.2 (8) | Al2—O2—Ba3B | 94.7 (7) |
O7vi—Ba3B—O12vi | 61.6 (8) | Al2ii—O2—Ba3B | 107.4 (8) |
Ba3—Ba3B—O6v | 83.7 (5) | Y2v—O2—Ba3B | 82.4 (5) |
O10vi—Ba3B—O6v | 116.1 (5) | Ba3ii—O2—Ba3B | 85.1 (5) |
O7vi—Ba3B—O6v | 69.2 (4) | Ba3—O2—Ba3B | 9.43 (9) |
O12vi—Ba3B—O6v | 96.0 (8) | Ba2xiv—O2—Ba3B | 168.3 (7) |
Ba3—Ba3B—O5 | 84.3 (5) | Ba2v—O2—Ba3B | 94.84 (10) |
O10vi—Ba3B—O5 | 70.1 (5) | Ba3Bii—O2—Ba3B | 78.9 (5) |
O7vi—Ba3B—O5 | 116.8 (4) | Al3—O3—Y1 | 173.1 (15) |
O12vi—Ba3B—O5 | 96.0 (9) | Al3—O3—Ba2x | 92.7 (8) |
O6v—Ba3B—O5 | 168.0 (7) | Y1—O3—Ba2x | 92.5 (8) |
Ba3—Ba3B—O4 | 53.0 (4) | Al3—O3—Ba2vi | 92.7 (8) |
O10vi—Ba3B—O4 | 63.5 (4) | Y1—O3—Ba2vi | 92.5 (8) |
O7vi—Ba3B—O4 | 171.6 (4) | Ba2x—O3—Ba2vi | 80.8 (7) |
O12vi—Ba3B—O4 | 126.7 (8) | Al3—O3—Ba1 | 87.9 (8) |
O6v—Ba3B—O4 | 106.8 (4) | Y1—O3—Ba1 | 87.2 (6) |
O5—Ba3B—O4 | 65.8 (4) | Ba2x—O3—Ba1 | 175.8 (7) |
Ba3—Ba3B—O11vi | 144.0 (6) | Ba2vi—O3—Ba1 | 94.98 (5) |
O10vi—Ba3B—O11vi | 78.4 (5) | Al3—O3—Ba1vii | 87.9 (8) |
O7vi—Ba3B—O11vi | 58.1 (4) | Y1—O3—Ba1vii | 87.2 (6) |
O12vi—Ba3B—O11vi | 36.6 (8) | Ba2x—O3—Ba1vii | 94.98 (5) |
O6v—Ba3B—O11vi | 120.8 (6) | Ba2vi—O3—Ba1vii | 175.8 (7) |
O5—Ba3B—O11vi | 69.7 (6) | Ba1—O3—Ba1vii | 89.2 (7) |
O4—Ba3B—O11vi | 128.7 (5) | Al1—O4—Al1vii | 13.9 (9) |
Ba3—Ba3B—O13vi | 143.3 (5) | Al1—O4—Y1 | 167.2 (8) |
O10vi—Ba3B—O13vi | 59.1 (6) | Al1vii—O4—Y1 | 167.2 (8) |
O7vi—Ba3B—O13vi | 75.5 (5) | Al1—O4—Ba3 | 88.8 (5) |
O12vi—Ba3B—O13vi | 36.1 (8) | Al1vii—O4—Ba3 | 99.1 (6) |
O6v—Ba3B—O13vi | 69.7 (5) | Y1—O4—Ba3 | 93.3 (4) |
O5—Ba3B—O13vi | 121.1 (6) | Al1—O4—Ba3vii | 99.1 (6) |
O4—Ba3B—O13vi | 110.4 (5) | Al1vii—O4—Ba3vii | 88.8 (5) |
O11vi—Ba3B—O13vi | 72.7 (5) | Y1—O4—Ba3vii | 93.3 (4) |
Ba3—Ba3B—O2 | 51.7 (5) | Ba3—O4—Ba3vii | 95.0 (5) |
O10vi—Ba3B—O2 | 168.1 (6) | Al1—O4—Ba3Bvii | 107.4 (6) |
O7vi—Ba3B—O2 | 67.0 (4) | Al1vii—O4—Ba3Bvii | 97.9 (6) |
O12vi—Ba3B—O2 | 128.6 (8) | Y1—O4—Ba3Bvii | 85.3 (4) |
O6v—Ba3B—O2 | 64.3 (5) | Ba3—O4—Ba3Bvii | 89.4 (4) |
O5—Ba3B—O2 | 107.5 (5) | Ba3vii—O4—Ba3Bvii | 10.00 (8) |
O4—Ba3B—O2 | 104.7 (4) | Al1—O4—Ba3B | 97.9 (6) |
O11vi—Ba3B—O2 | 112.1 (5) | Al1vii—O4—Ba3B | 107.4 (6) |
O13vi—Ba3B—O2 | 128.2 (5) | Y1—O4—Ba3B | 85.3 (4) |
Ba3—Ba3B—O12 | 0.2 (8) | Ba3—O4—Ba3B | 10.00 (8) |
O10vi—Ba3B—O12 | 116.3 (8) | Ba3vii—O4—Ba3B | 89.4 (4) |
O7vi—Ba3B—O12 | 118.9 (7) | Ba3Bvii—O4—Ba3B | 82.8 (4) |
O12vi—Ba3B—O12 | 179.3 (13) | Al1—O4—Ba1vii | 91.4 (6) |
O6v—Ba3B—O12 | 83.8 (8) | Al1vii—O4—Ba1vii | 81.9 (6) |
O5—Ba3B—O12 | 84.2 (7) | Y1—O4—Ba1vii | 85.5 (3) |
O4—Ba3B—O12 | 52.8 (7) | Ba3—O4—Ba1vii | 175.5 (4) |
O11vi—Ba3B—O12 | 144.0 (8) | Ba3vii—O4—Ba1vii | 89.39 (9) |
O13vi—Ba3B—O12 | 143.3 (8) | Ba3Bvii—O4—Ba1vii | 94.74 (8) |
O2—Ba3B—O12 | 51.9 (7) | Ba3B—O4—Ba1vii | 170.6 (5) |
Ba3—Ba3B—Al2vi | 147.5 (4) | Al1—O4—Ba1 | 81.9 (6) |
O10vi—Ba3B—Al2vi | 94.2 (4) | Al1vii—O4—Ba1 | 91.4 (6) |
O7vi—Ba3B—Al2vi | 32.9 (3) | Y1—O4—Ba1 | 85.5 (3) |
O12vi—Ba3B—Al2vi | 33.0 (7) | Ba3—O4—Ba1 | 89.39 (9) |
O6v—Ba3B—Al2vi | 92.6 (4) | Ba3vii—O4—Ba1 | 175.5 (4) |
O5—Ba3B—Al2vi | 97.3 (4) | Ba3Bvii—O4—Ba1 | 170.6 (5) |
O4—Ba3B—Al2vi | 155.1 (3) | Ba3B—O4—Ba1 | 94.74 (8) |
O11vi—Ba3B—Al2vi | 28.5 (4) | Ba1vii—O4—Ba1 | 86.2 (4) |
O13vi—Ba3B—Al2vi | 61.4 (5) | Al4vi—O5—Y1 | 147.1 (8) |
O2—Ba3B—Al2vi | 97.7 (4) | Al4vi—O5—Ba3B | 126.0 (7) |
O12—Ba3B—Al2vi | 147.6 (7) | Y1—O5—Ba3B | 86.6 (5) |
O10vi—Y1—O4 | 85.2 (6) | Al4vi—O5—Ba3 | 126.1 (7) |
O10vi—Y1—O3 | 179.0 (9) | Y1—O5—Ba3 | 86.6 (5) |
O4—Y1—O3 | 93.8 (8) | Ba3B—O5—Ba3 | 11.91 (7) |
O10vi—Y1—O1vi | 95.4 (8) | Al4vi—O5—Ba1vi | 92.2 (7) |
O4—Y1—O1vi | 179.4 (8) | Y1—O5—Ba1vi | 84.2 (5) |
O3—Y1—O1vi | 85.6 (10) | Ba3B—O5—Ba1vi | 88.5 (5) |
O10vi—Y1—O5vii | 86.5 (4) | Ba3—O5—Ba1vi | 100.3 (5) |
O4—Y1—O5vii | 86.6 (4) | Al4vi—O5—Ba1 | 92.4 (7) |
O3—Y1—O5vii | 93.5 (4) | Y1—O5—Ba1 | 84.2 (5) |
O1vi—Y1—O5vii | 93.4 (4) | Ba3B—O5—Ba1 | 100.2 (5) |
O10vi—Y1—O5 | 86.5 (4) | Ba3—O5—Ba1 | 88.3 (5) |
O4—Y1—O5 | 86.6 (4) | Ba1vi—O5—Ba1 | 165.1 (6) |
O3—Y1—O5 | 93.5 (4) | Al3—O6—Y2 | 149.6 (8) |
O1vi—Y1—O5 | 93.5 (4) | Al3—O6—Ba3iii | 121.5 (7) |
O5vii—Y1—O5 | 170.6 (8) | Y2—O6—Ba3iii | 88.7 (5) |
O10vi—Y1—Ba3Bvii | 48.1 (3) | Al3—O6—Ba3Biii | 121.5 (7) |
O4—Y1—Ba3Bvii | 56.6 (3) | Y2—O6—Ba3Biii | 88.6 (5) |
O3—Y1—Ba3Bvii | 131.3 (5) | Ba3iii—O6—Ba3Biii | 12.05 (7) |
O1vi—Y1—Ba3Bvii | 123.9 (5) | Al3—O6—Ba2 | 92.8 (7) |
O5vii—Y1—Ba3Bvii | 51.7 (4) | Y2—O6—Ba2 | 84.2 (5) |
O5—Y1—Ba3Bvii | 118.9 (4) | Ba3iii—O6—Ba2 | 89.3 (5) |
O10vi—Y1—Ba3B | 48.1 (3) | Ba3Biii—O6—Ba2 | 101.3 (5) |
O4—Y1—Ba3B | 56.6 (3) | Al3—O6—Ba2vi | 92.1 (7) |
O3—Y1—Ba3B | 131.3 (5) | Y2—O6—Ba2vi | 83.9 (5) |
O1vi—Y1—Ba3B | 123.9 (5) | Ba3iii—O6—Ba2vi | 101.1 (5) |
O5vii—Y1—Ba3B | 118.9 (4) | Ba3Biii—O6—Ba2vi | 89.1 (5) |
O5—Y1—Ba3B | 51.7 (4) | Ba2—O6—Ba2vi | 164.0 (6) |
Ba3Bvii—Y1—Ba3B | 67.26 (17) | Al2—O7—Al2ii | 19.4 (7) |
O10vi—Y1—Ba3 | 56.0 (3) | Al2—O7—Y2xv | 168.0 (6) |
O4—Y1—Ba3 | 48.5 (3) | Al2ii—O7—Y2xv | 168.0 (6) |
O3—Y1—Ba3 | 123.2 (5) | Al2—O7—Ba3Bi | 87.2 (5) |
O1vi—Y1—Ba3 | 131.9 (5) | Al2ii—O7—Ba3Bi | 101.1 (6) |
O5vii—Y1—Ba3 | 118.9 (4) | Y2xv—O7—Ba3Bi | 90.8 (3) |
O5—Y1—Ba3 | 51.7 (4) | Al2—O7—Ba3Bix | 101.1 (6) |
Ba3Bvii—Y1—Ba3 | 68.03 (15) | Al2ii—O7—Ba3Bix | 87.2 (5) |
Ba3B—Y1—Ba3 | 9.36 (3) | Y2xv—O7—Ba3Bix | 90.8 (3) |
O10vi—Y1—Ba3vii | 56.0 (3) | Ba3Bi—O7—Ba3Bix | 91.2 (4) |
O4—Y1—Ba3vii | 48.5 (3) | Al2—O7—Ba2xiv | 95.2 (5) |
O3—Y1—Ba3vii | 123.2 (5) | Al2ii—O7—Ba2xiv | 81.7 (5) |
O1vi—Y1—Ba3vii | 131.9 (5) | Y2xv—O7—Ba2xiv | 86.4 (3) |
O5vii—Y1—Ba3vii | 51.7 (4) | Ba3Bi—O7—Ba2xiv | 177.0 (4) |
O5—Y1—Ba3vii | 118.9 (4) | Ba3Bix—O7—Ba2xiv | 89.94 (8) |
Ba3Bvii—Y1—Ba3vii | 9.36 (3) | Al2—O7—Ba2v | 81.7 (5) |
Ba3B—Y1—Ba3vii | 68.03 (15) | Al2ii—O7—Ba2v | 95.2 (5) |
Ba3—Y1—Ba3vii | 67.16 (16) | Y2xv—O7—Ba2v | 86.4 (3) |
O10vi—Y1—Ba1x | 57.7 (3) | Ba3Bi—O7—Ba2v | 89.94 (8) |
O4—Y1—Ba1x | 124.9 (3) | Ba3Bix—O7—Ba2v | 177.0 (4) |
O3—Y1—Ba1x | 123.0 (5) | Ba2xiv—O7—Ba2v | 88.8 (4) |
O1vi—Y1—Ba1x | 55.6 (5) | Al2—O7—Ba3ix | 108.7 (6) |
O5vii—Y1—Ba1x | 55.0 (4) | Al2ii—O7—Ba3ix | 96.0 (5) |
O5—Y1—Ba1x | 125.1 (5) | Y2xv—O7—Ba3ix | 83.0 (3) |
Ba3Bvii—Y1—Ba1x | 68.35 (11) | Ba3Bi—O7—Ba3ix | 85.9 (4) |
Ba3B—Y1—Ba1x | 105.64 (18) | Ba3Bix—O7—Ba3ix | 9.51 (7) |
Ba3—Y1—Ba1x | 113.74 (18) | Ba2xiv—O7—Ba3ix | 94.81 (8) |
Ba3vii—Y1—Ba1x | 76.39 (11) | Ba2v—O7—Ba3ix | 168.6 (4) |
O10vi—Y1—Ba1vi | 57.7 (3) | Al2—O7—Ba3i | 96.0 (5) |
O4—Y1—Ba1vi | 124.9 (3) | Al2ii—O7—Ba3i | 108.7 (6) |
O3—Y1—Ba1vi | 123.0 (5) | Y2xv—O7—Ba3i | 83.0 (3) |
O1vi—Y1—Ba1vi | 55.6 (5) | Ba3Bi—O7—Ba3i | 9.51 (7) |
O5vii—Y1—Ba1vi | 125.1 (5) | Ba3Bix—O7—Ba3i | 85.9 (4) |
O5—Y1—Ba1vi | 55.0 (4) | Ba2xiv—O7—Ba3i | 168.6 (4) |
Ba3Bvii—Y1—Ba1vi | 105.64 (18) | Ba2v—O7—Ba3i | 94.81 (8) |
Ba3B—Y1—Ba1vi | 68.35 (11) | Ba3ix—O7—Ba3i | 79.7 (3) |
Ba3—Y1—Ba1vi | 76.39 (11) | Al4vi—O8—Y2 | 166.7 (12) |
Ba3vii—Y1—Ba1vi | 113.74 (18) | Al4vi—O8—Ba1 | 97.9 (7) |
Ba1x—Y1—Ba1vi | 70.42 (11) | Y2—O8—Ba1 | 92.1 (6) |
O9—Y2—O8 | 86.1 (8) | Al4vi—O8—Ba1ii | 97.9 (7) |
O9—Y2—O7viii | 177.9 (7) | Y2—O8—Ba1ii | 92.1 (6) |
O8—Y2—O7viii | 91.7 (7) | Ba1—O8—Ba1ii | 81.1 (5) |
O9—Y2—O2iii | 90.2 (8) | Al4vi—O8—Ba2vi | 84.4 (7) |
O8—Y2—O2iii | 176.4 (8) | Y2—O8—Ba2vi | 86.1 (5) |
O7viii—Y2—O2iii | 91.9 (6) | Ba1—O8—Ba2vi | 95.53 (5) |
O9—Y2—O6ii | 94.5 (4) | Ba1ii—O8—Ba2vi | 176.1 (6) |
O8—Y2—O6ii | 94.8 (4) | Al4vi—O8—Ba2xii | 84.4 (7) |
O7viii—Y2—O6ii | 85.7 (4) | Y2—O8—Ba2xii | 86.1 (5) |
O2iii—Y2—O6ii | 85.5 (4) | Ba1—O8—Ba2xii | 176.1 (6) |
O9—Y2—O6 | 94.5 (4) | Ba1ii—O8—Ba2xii | 95.53 (5) |
O8—Y2—O6 | 94.8 (4) | Ba2vi—O8—Ba2xii | 87.8 (5) |
O7viii—Y2—O6 | 85.7 (4) | Al4—O9—Y2 | 168.6 (12) |
O2iii—Y2—O6 | 85.5 (4) | Al4—O9—Ba1 | 96.8 (6) |
O6ii—Y2—O6 | 167.2 (7) | Y2—O9—Ba1 | 91.9 (6) |
O9—Y2—Ba3Biii | 131.3 (4) | Al4—O9—Ba1ii | 96.8 (6) |
O8—Y2—Ba3Biii | 123.8 (4) | Y2—O9—Ba1ii | 91.9 (6) |
O7viii—Y2—Ba3Biii | 50.2 (3) | Ba1—O9—Ba1ii | 80.5 (5) |
O2iii—Y2—Ba3Biii | 58.9 (4) | Al4—O9—Ba2ii | 84.9 (7) |
O6ii—Y2—Ba3Biii | 117.0 (4) | Y2—O9—Ba2ii | 86.9 (5) |
O6—Y2—Ba3Biii | 50.4 (3) | Ba1—O9—Ba2ii | 175.8 (6) |
O9—Y2—Ba3Bxi | 131.3 (4) | Ba1ii—O9—Ba2ii | 95.53 (5) |
O8—Y2—Ba3Bxi | 123.8 (4) | Al4—O9—Ba2 | 84.9 (7) |
O7viii—Y2—Ba3Bxi | 50.2 (3) | Y2—O9—Ba2 | 86.9 (5) |
O2iii—Y2—Ba3Bxi | 58.9 (4) | Ba1—O9—Ba2 | 95.53 (5) |
O6ii—Y2—Ba3Bxi | 50.4 (3) | Ba1ii—O9—Ba2 | 175.8 (6) |
O6—Y2—Ba3Bxi | 117.0 (4) | Ba2ii—O9—Ba2 | 88.4 (6) |
Ba3Biii—Y2—Ba3Bxi | 66.59 (16) | Al1vii—O10—Al1 | 13.6 (9) |
O9—Y2—Ba3iii | 123.2 (5) | Al1vii—O10—Y1i | 165.4 (9) |
O8—Y2—Ba3iii | 131.8 (4) | Al1—O10—Y1i | 165.4 (9) |
O7viii—Y2—Ba3iii | 58.4 (3) | Al1vii—O10—Ba3Bi | 99.8 (7) |
O2iii—Y2—Ba3iii | 50.7 (4) | Al1—O10—Ba3Bi | 89.6 (6) |
O6ii—Y2—Ba3iii | 117.0 (4) | Y1i—O10—Ba3Bi | 94.0 (5) |
O6—Y2—Ba3iii | 50.3 (3) | Al1vii—O10—Ba3Bxiii | 89.6 (6) |
Ba3Biii—Y2—Ba3iii | 9.27 (3) | Al1—O10—Ba3Bxiii | 99.8 (7) |
Ba3Bxi—Y2—Ba3iii | 67.44 (15) | Y1i—O10—Ba3Bxiii | 94.0 (5) |
O9—Y2—Ba3xi | 123.2 (5) | Ba3Bi—O10—Ba3Bxiii | 95.9 (5) |
O8—Y2—Ba3xi | 131.8 (4) | Al1vii—O10—Ba3i | 108.2 (7) |
O7viii—Y2—Ba3xi | 58.4 (3) | Al1—O10—Ba3i | 98.9 (6) |
O2iii—Y2—Ba3xi | 50.7 (4) | Y1i—O10—Ba3i | 86.0 (5) |
O6ii—Y2—Ba3xi | 50.3 (3) | Ba3Bi—O10—Ba3i | 10.12 (9) |
O6—Y2—Ba3xi | 117.0 (4) | Ba3Bxiii—O10—Ba3i | 90.2 (5) |
Ba3Biii—Y2—Ba3xi | 67.44 (15) | Al1vii—O10—Ba3xiii | 98.9 (6) |
Ba3Bxi—Y2—Ba3xi | 9.27 (3) | Al1—O10—Ba3xiii | 108.2 (7) |
Ba3iii—Y2—Ba3xi | 66.67 (16) | Y1i—O10—Ba3xiii | 86.0 (5) |
O9—Y2—Ba2vi | 123.6 (4) | Ba3Bi—O10—Ba3xiii | 90.2 (5) |
O8—Y2—Ba2vi | 55.6 (4) | Ba3Bxiii—O10—Ba3xiii | 10.12 (9) |
O7viii—Y2—Ba2vi | 54.9 (3) | Ba3i—O10—Ba3xiii | 83.4 (5) |
O2iii—Y2—Ba2vi | 127.0 (4) | Al1vii—O10—Ba1vii | 80.8 (6) |
O6ii—Y2—Ba2vi | 125.0 (5) | Al1—O10—Ba1vii | 90.1 (7) |
O6—Y2—Ba2vi | 55.5 (4) | Y1i—O10—Ba1vii | 85.0 (4) |
Ba3Biii—Y2—Ba2vi | 68.31 (10) | Ba3Bi—O10—Ba1vii | 174.8 (5) |
Ba3Bxi—Y2—Ba2vi | 105.06 (16) | Ba3Bxiii—O10—Ba1vii | 89.24 (9) |
Ba3iii—Y2—Ba2vi | 76.26 (10) | Ba3i—O10—Ba1vii | 171.0 (7) |
Ba3xi—Y2—Ba2vi | 113.11 (17) | Ba3xiii—O10—Ba1vii | 94.79 (9) |
O9—Y2—Ba2xii | 123.6 (4) | Al1vii—O10—Ba1 | 90.1 (7) |
O8—Y2—Ba2xii | 55.6 (4) | Al1—O10—Ba1 | 80.8 (6) |
O7viii—Y2—Ba2xii | 54.9 (3) | Y1i—O10—Ba1 | 85.0 (4) |
O2iii—Y2—Ba2xii | 127.0 (4) | Ba3Bi—O10—Ba1 | 89.24 (9) |
O6ii—Y2—Ba2xii | 55.5 (4) | Ba3Bxiii—O10—Ba1 | 174.8 (5) |
O6—Y2—Ba2xii | 125.0 (5) | Ba3i—O10—Ba1 | 94.79 (9) |
Ba3Biii—Y2—Ba2xii | 105.06 (16) | Ba3xiii—O10—Ba1 | 171.0 (7) |
Ba3Bxi—Y2—Ba2xii | 68.31 (10) | Ba1vii—O10—Ba1 | 85.6 (4) |
Ba3iii—Y2—Ba2xii | 113.11 (17) | O11ii—O11—Al2 | 80.1 (9) |
Ba3xi—Y2—Ba2xii | 76.26 (10) | O11ii—O11—Al2ii | 60.8 (8) |
Ba2vi—Y2—Ba2xii | 69.96 (11) | Al2—O11—Al2ii | 19.3 (8) |
Al1vii—Al1—O13 | 103.4 (10) | O11ii—O11—Ba1 | 124.4 (5) |
Al1vii—Al1—O13vii | 61.7 (8) | Al2—O11—Ba1 | 152.2 (13) |
O13—Al1—O13vii | 41.6 (16) | Al2ii—O11—Ba1 | 166.7 (13) |
Al1vii—Al1—O12 | 170.2 (13) | O11ii—O11—Ba3Bi | 117.6 (4) |
O13—Al1—O12 | 67.8 (16) | Al2—O11—Ba3Bi | 80.6 (9) |
O13vii—Al1—O12 | 109.3 (16) | Al2ii—O11—Ba3Bi | 90.6 (9) |
Al1vii—Al1—O4 | 83.0 (4) | Ba1—O11—Ba3Bi | 96.5 (7) |
O13—Al1—O4 | 135.0 (12) | O11ii—O11—Ba1ii | 38.2 (4) |
O13vii—Al1—O4 | 123.9 (11) | Al2—O11—Ba1ii | 117.0 (11) |
O12—Al1—O4 | 100.2 (13) | Al2ii—O11—Ba1ii | 98.0 (9) |
Al1vii—Al1—O10 | 83.2 (4) | Ba1—O11—Ba1ii | 86.1 (6) |
O13—Al1—O10 | 117.2 (12) | Ba3Bi—O11—Ba1ii | 130.1 (7) |
O13vii—Al1—O10 | 109.4 (11) | Al2—O12—Al1 | 174 (2) |
O12—Al1—O10 | 104.4 (13) | Al2—O12—Al1vii | 173 (2) |
O4—Al1—O10 | 107.8 (9) | Al1—O12—Al1vii | 1.9 (3) |
Al1vii—Al1—O12vii | 7.8 (10) | Al2—O12—Al2ii | 3.2 (3) |
O13—Al1—O12vii | 96.3 (14) | Al1—O12—Al2ii | 175 (2) |
O13vii—Al1—O12vii | 54.7 (13) | Al1vii—O12—Al2ii | 175.4 (19) |
O12—Al1—O12vii | 162 (2) | Al2—O12—Ba3 | 92.4 (14) |
O4—Al1—O12vii | 85.8 (11) | Al1—O12—Ba3 | 93.1 (14) |
O10—Al1—O12vii | 89.3 (10) | Al1vii—O12—Ba3 | 92.5 (12) |
Al1vii—Al1—Ba3 | 123.3 (3) | Al2ii—O12—Ba3 | 91.7 (12) |
O13—Al1—Ba3 | 84.5 (10) | Al2—O12—Ba3Bi | 86.9 (13) |
O13vii—Al1—Ba3 | 106.8 (9) | Al1—O12—Ba3Bi | 87.6 (14) |
O12—Al1—Ba3 | 53.4 (11) | Al1vii—O12—Ba3Bi | 88.1 (12) |
O4—Al1—Ba3 | 56.9 (5) | Al2ii—O12—Ba3Bi | 87.6 (11) |
O10—Al1—Ba3 | 142.5 (7) | Ba3—O12—Ba3Bi | 179.3 (15) |
O12vii—Al1—Ba3 | 120.0 (10) | Al2—O12—Ba1 | 99.7 (15) |
Al1vii—Al1—Ba3Bi | 123.0 (3) | Al1—O12—Ba1 | 83.0 (14) |
O13—Al1—Ba3Bi | 70.7 (9) | Al1vii—O12—Ba1 | 84.9 (12) |
O13vii—Al1—Ba3Bi | 94.2 (9) | Al2ii—O12—Ba1 | 96.7 (12) |
O12—Al1—Ba3Bi | 59.2 (12) | Ba3—O12—Ba1 | 91.9 (11) |
O4—Al1—Ba3Bi | 141.8 (7) | Ba3Bi—O12—Ba1 | 88.0 (10) |
O10—Al1—Ba3Bi | 55.6 (5) | Al2—O12—Ba2v | 79.1 (13) |
O12vii—Al1—Ba3Bi | 124.1 (10) | Al1—O12—Ba2v | 97.8 (15) |
Ba3—Al1—Ba3Bi | 112.6 (4) | Al1vii—O12—Ba2v | 96.0 (13) |
Al1vii—Al1—Ba1 | 124.3 (2) | Al2ii—O12—Ba2v | 82.2 (11) |
O13—Al1—Ba1 | 131.6 (11) | Ba3—O12—Ba2v | 92.0 (10) |
O13vii—Al1—Ba1 | 170.4 (9) | Ba3Bi—O12—Ba2v | 88.1 (10) |
O12—Al1—Ba1 | 65.1 (13) | Ba1—O12—Ba2v | 176.0 (13) |
O4—Al1—Ba1 | 65.7 (5) | Al2—O12—Ba3B | 92.4 (14) |
O10—Al1—Ba1 | 66.1 (5) | Al1—O12—Ba3B | 93.0 (13) |
O12vii—Al1—Ba1 | 131.8 (11) | Al1vii—O12—Ba3B | 92.5 (11) |
Ba3—Al1—Ba1 | 76.6 (3) | Al2ii—O12—Ba3B | 91.8 (11) |
Ba3Bi—Al1—Ba1 | 76.2 (3) | Ba3—O12—Ba3B | 0.04 (18) |
Al1vii—Al1—Ba3vii | 50.6 (2) | Ba3Bi—O12—Ba3B | 179.3 (13) |
O13—Al1—Ba3vii | 100.2 (10) | Ba1—O12—Ba3B | 91.9 (10) |
O13vii—Al1—Ba3vii | 74.1 (8) | Ba2v—O12—Ba3B | 92.0 (9) |
O12—Al1—Ba3vii | 125.1 (12) | O13vii—O13—Al1 | 76.6 (10) |
O4—Al1—Ba3vii | 49.9 (4) | O13vii—O13—Al1vii | 61.7 (8) |
O10—Al1—Ba3vii | 126.8 (6) | Al1—O13—Al1vii | 14.9 (10) |
O12vii—Al1—Ba3vii | 48.0 (9) | O13vii—O13—Ba2v | 124.8 (5) |
Ba3—Al1—Ba3vii | 72.7 (3) | Al1—O13—Ba2v | 155.0 (14) |
Ba3Bi—Al1—Ba3vii | 168.3 (4) | Al1vii—O13—Ba2v | 166.1 (13) |
Ba1—Al1—Ba3vii | 115.5 (3) | O13vii—O13—Ba3Bi | 117.3 (4) |
Al1vii—Al1—Ba3Bxiii | 50.9 (2) | Al1—O13—Ba3Bi | 81.9 (10) |
O13—Al1—Ba3Bxiii | 87.5 (10) | Al1vii—O13—Ba3Bi | 89.6 (10) |
O13vii—Al1—Ba3Bxiii | 62.0 (9) | Ba2v—O13—Ba3Bi | 96.5 (7) |
O12—Al1—Ba3Bxiii | 130.1 (12) | O13vii—O13—Ba2xvi | 37.8 (4) |
O4—Al1—Ba3Bxiii | 126.2 (6) | Al1—O13—Ba2xvi | 113.2 (12) |
O10—Al1—Ba3Bxiii | 48.9 (5) | Al1vii—O13—Ba2xvi | 98.5 (10) |
O12vii—Al1—Ba3Bxiii | 52.7 (9) | Ba2v—O13—Ba2xvi | 87.0 (6) |
Ba3—Al1—Ba3Bxiii | 168.6 (5) | Ba3Bi—O13—Ba2xvi | 130.0 (7) |
Symmetry codes: (i) x−1, y, z; (ii) x, −y, z; (iii) x, y, z+1; (iv) x, −y+1, z+1; (v) x, y, z−1; (vi) x+1, y, z; (vii) x, −y+1, z; (viii) x+1, y, z+1; (ix) x−1, −y, z; (x) x+1, −y+1, z; (xi) x, −y, z+1; (xii) x+1, −y, z; (xiii) x−1, −y+1, z; (xiv) x, −y, z−1; (xv) x−1, y, z−1; (xvi) x, −y+1, z−1. |
Crystal data top
Ba6Y2Al4O15 | F(000) = 1172 |
Mr = 1349.78 | Dx = 5.295 Mg m−3 |
Monoclinic, P2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 7.8310 (2) Å | Cell parameters from 8532 reflections |
b = 5.8990 (2) Å | θ = 3.4–30.5° |
c = 18.3344 (6) Å | µ = 20.77 mm−1 |
β = 91.6065 (11)° | T = 300 K |
V = 846.63 (5) Å3 | Granule, translucent colourless |
Z = 2 | 0.06 × 0.05 × 0.05 mm |
Data collection top
Bruker D8 QUEST diffractometer | 2835 independent reflections |
Radiation source: sealed X-ray tube | 2619 reflections with I > 2σ(I) |
Detector resolution: 7.3910 pixels mm-1 | θmax = 27.5°, θmin = 2.2° |
φ and ω scans | h = 0→10 |
Absorption correction: multi-scan (SADABS; Bruker, 2019) | k = −7→0 |
Tmin = 0.30, Tmax = 0.44 | l = −23→23 |
2835 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0271P)2 + 7.7136P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.035 | (Δ/σ)max < 0.001 |
wR(F2) = 0.080 | Δρmax = 1.63 e Å−3 |
S = 1.14 | Δρmin = −2.18 e Å−3 |
2835 reflections | Absolute structure: Refined as a 4-domain twin |
127 parameters | |
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. |
Refinement. Refined as a 4-component twin |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ba1 | 0.02904 (7) | 0.24854 (10) | 0.09005 (4) | 0.00752 (15) | |
Ba2 | 0.49877 (7) | 0.25501 (10) | 0.08220 (3) | 0.00710 (15) | |
Ba3 | 0.500000 | 0.81707 (15) | 0.250000 | 0.0088 (2) | |
Ba4 | 0.000000 | 0.77222 (14) | 0.250000 | 0.00807 (19) | |
Y1 | 0.24668 (12) | 0.75107 (18) | 0.41077 (5) | 0.0050 (2) | |
Al1 | 0.2211 (4) | 0.2660 (6) | 0.26746 (16) | 0.0051 (6) | |
Al2 | 0.2473 (4) | 0.2476 (6) | 0.55630 (17) | 0.0047 (6) | |
O1 | 0.0572 (8) | 0.2616 (13) | 0.6067 (4) | 0.0101 (15) | |
O2 | 0.2352 (10) | 0.0008 (18) | 0.0022 (5) | 0.0073 (14) | |
O3 | 0.2367 (11) | 0.4833 (17) | 0.4956 (5) | 0.0086 (17) | |
O4 | 0.2454 (10) | 0.0428 (13) | 0.3323 (4) | 0.0077 (15) | |
O5 | 0.2699 (11) | 0.5224 (12) | 0.3129 (4) | 0.0094 (15) | |
O6 | 0.3097 (10) | 0.1825 (14) | 0.1869 (4) | 0.0129 (17) | |
O7 | 0.4593 (9) | 0.2544 (13) | 0.5923 (4) | 0.0109 (14) | |
O8 | 0.000000 | 0.2867 (16) | 0.250000 | 0.010 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba1 | 0.0078 (3) | 0.0064 (3) | 0.0084 (3) | 0.0005 (4) | 0.0012 (2) | 0.0001 (2) |
Ba2 | 0.0069 (2) | 0.0067 (3) | 0.0077 (3) | 0.0005 (4) | 0.0006 (2) | 0.00076 (18) |
Ba3 | 0.0092 (4) | 0.0080 (4) | 0.0094 (4) | 0.000000 | 0.0038 (4) | 0.000000 |
Ba4 | 0.0105 (3) | 0.0057 (4) | 0.0078 (4) | 0.000000 | −0.0031 (3) | 0.000000 |
Y1 | 0.0070 (4) | 0.0033 (5) | 0.0047 (5) | −0.0007 (7) | −0.0001 (3) | 0.0001 (4) |
Al1 | 0.0047 (11) | 0.0045 (14) | 0.0062 (16) | −0.0005 (15) | 0.0023 (11) | 0.0008 (10) |
Al2 | 0.0055 (12) | 0.0038 (15) | 0.0048 (15) | −0.0011 (16) | 0.0016 (11) | −0.0003 (14) |
O1 | 0.009 (3) | 0.010 (3) | 0.011 (4) | 0.001 (4) | −0.001 (3) | 0.001 (3) |
O2 | 0.010 (4) | 0.007 (3) | 0.005 (3) | 0.002 (3) | 0.002 (4) | 0.001 (2) |
O3 | 0.014 (4) | 0.006 (4) | 0.005 (3) | 0.001 (4) | 0.000 (4) | 0.002 (3) |
O4 | 0.009 (4) | 0.008 (4) | 0.006 (4) | 0.000 (4) | −0.002 (3) | 0.003 (3) |
O5 | 0.013 (4) | 0.007 (4) | 0.008 (4) | 0.000 (3) | −0.001 (3) | −0.005 (3) |
O6 | 0.012 (3) | 0.016 (4) | 0.011 (4) | 0.002 (3) | 0.005 (3) | −0.001 (3) |
O7 | 0.007 (3) | 0.011 (3) | 0.014 (4) | −0.001 (4) | −0.001 (3) | 0.000 (3) |
O8 | 0.007 (4) | 0.010 (5) | 0.012 (5) | 0.000000 | 0.001 (4) | 0.000000 |
Geometric parameters (Å, º) top
Ba1—O2 | 2.735 (9) | Ba3—O7ix | 2.930 (8) |
Ba1—O6 | 2.814 (8) | Ba3—Al1vii | 3.454 (3) |
Ba1—O4i | 2.879 (8) | Ba3—Al1viii | 3.454 (3) |
Ba1—O3ii | 2.882 (9) | Ba3—Y1 | 3.6199 (10) |
Ba1—O1ii | 2.914 (7) | Ba3—Y1v | 3.6199 (10) |
Ba1—O3i | 2.921 (9) | Ba4—O1ii | 2.685 (7) |
Ba1—O8 | 2.9563 (10) | Ba4—O1x | 2.685 (7) |
Ba1—O2iii | 3.019 (9) | Ba4—O5 | 2.798 (8) |
Ba1—O1iv | 3.032 (7) | Ba4—O5i | 2.798 (8) |
Ba1—Al1i | 3.310 (3) | Ba4—O8 | 2.864 (9) |
Ba1—Al2i | 3.400 (3) | Ba4—O4viii | 2.891 (8) |
Ba1—Al2iv | 3.454 (3) | Ba4—O4xi | 2.891 (8) |
Ba2—O6 | 2.495 (8) | Ba4—O8viii | 3.035 (9) |
Ba2—O4v | 2.804 (8) | Ba4—Al1viii | 3.399 (3) |
Ba2—O3v | 2.881 (9) | Ba4—Al1xi | 3.399 (3) |
Ba2—O2 | 2.914 (9) | Ba4—Al1i | 3.462 (3) |
Ba2—O7ii | 2.917 (7) | Ba4—Al1 | 3.462 (3) |
Ba2—O3ii | 2.989 (9) | Y1—O3 | 2.219 (10) |
Ba2—O7iv | 3.027 (7) | Y1—O2xii | 2.229 (10) |
Ba2—O2vi | 3.032 (9) | Y1—O4viii | 2.242 (7) |
Ba2—O5v | 3.045 (8) | Y1—O5 | 2.256 (7) |
Ba2—O7v | 3.226 (8) | Y1—O7ix | 2.305 (7) |
Ba2—Al2v | 3.269 (3) | Y1—O1x | 2.393 (7) |
Ba2—Al1v | 3.475 (3) | Al1—O6 | 1.721 (8) |
Ba3—O5 | 2.778 (8) | Al1—O8 | 1.756 (3) |
Ba3—O5v | 2.778 (8) | Al1—O5 | 1.764 (8) |
Ba3—O6vii | 2.848 (8) | Al1—O4 | 1.781 (8) |
Ba3—O6viii | 2.848 (8) | Al2—O7 | 1.770 (7) |
Ba3—O4vii | 2.863 (7) | Al2—O2xiii | 1.770 (11) |
Ba3—O4viii | 2.863 (7) | Al2—O1 | 1.776 (8) |
Ba3—O7ii | 2.930 (8) | Al2—O3 | 1.782 (10) |
| | | |
O2—Ba1—O6 | 80.5 (2) | Al1viii—Ba4—Al1 | 118.58 (9) |
O2—Ba1—O4i | 121.8 (3) | Al1xi—Ba4—Al1 | 179.38 (6) |
O6—Ba1—O4i | 102.1 (2) | Al1i—Ba4—Al1 | 60.80 (10) |
O2—Ba1—O3ii | 65.6 (2) | O3—Y1—O2xii | 86.4 (3) |
O6—Ba1—O3ii | 90.7 (2) | O3—Y1—O4viii | 174.8 (3) |
O4i—Ba1—O3ii | 166.0 (2) | O2xii—Y1—O4viii | 88.8 (3) |
O2—Ba1—O1ii | 123.2 (3) | O3—Y1—O5 | 97.9 (3) |
O6—Ba1—O1ii | 90.9 (2) | O2xii—Y1—O5 | 175.2 (3) |
O4i—Ba1—O1ii | 114.9 (2) | O4viii—Y1—O5 | 87.0 (3) |
O3ii—Ba1—O1ii | 58.4 (2) | O3—Y1—O7ix | 93.5 (3) |
O2—Ba1—O3i | 111.1 (3) | O2xii—Y1—O7ix | 95.1 (3) |
O6—Ba1—O3i | 159.6 (3) | O4viii—Y1—O7ix | 88.9 (3) |
O4i—Ba1—O3i | 86.3 (2) | O5—Y1—O7ix | 82.5 (3) |
O3ii—Ba1—O3i | 79.8 (3) | O3—Y1—O1x | 91.0 (3) |
O1ii—Ba1—O3i | 68.7 (2) | O2xii—Y1—O1x | 93.5 (3) |
O2—Ba1—O8 | 133.5 (2) | O4viii—Y1—O1x | 87.2 (3) |
O6—Ba1—O8 | 57.64 (16) | O5—Y1—O1x | 88.7 (3) |
O4i—Ba1—O8 | 57.49 (17) | O7ix—Y1—O1x | 170.5 (3) |
O3ii—Ba1—O8 | 127.9 (2) | O3—Y1—Ba4 | 126.1 (2) |
O1ii—Ba1—O8 | 80.1 (2) | O2xii—Y1—Ba4 | 125.5 (2) |
O3i—Ba1—O8 | 115.1 (2) | O4viii—Y1—Ba4 | 55.73 (19) |
O2—Ba1—O2iii | 79.4 (2) | O5—Y1—Ba4 | 53.4 (2) |
O6—Ba1—O2iii | 142.9 (3) | O7ix—Y1—Ba4 | 120.7 (2) |
O4i—Ba1—O2iii | 64.0 (2) | O1x—Y1—Ba4 | 50.33 (17) |
O3ii—Ba1—O2iii | 108.7 (3) | O3—Y1—Ba2v | 54.3 (2) |
O1ii—Ba1—O2iii | 126.2 (2) | O2xii—Y1—Ba2v | 123.3 (2) |
O3i—Ba1—O2iii | 57.5 (2) | O4viii—Y1—Ba2v | 130.5 (2) |
O8—Ba1—O2iii | 121.5 (2) | O5—Y1—Ba2v | 58.5 (2) |
O2—Ba1—O1iv | 59.1 (3) | O7ix—Y1—Ba2v | 55.09 (19) |
O6—Ba1—O1iv | 75.3 (2) | O1x—Y1—Ba2v | 122.40 (18) |
O4i—Ba1—O1iv | 65.5 (2) | Ba4—Y1—Ba2v | 111.03 (3) |
O3ii—Ba1—O1iv | 124.4 (2) | O3—Y1—Ba2vii | 126.6 (2) |
O1ii—Ba1—O1iv | 165.6 (3) | O2xii—Y1—Ba2vii | 57.4 (2) |
O3i—Ba1—O1iv | 125.0 (2) | O4viii—Y1—Ba2vii | 51.6 (2) |
O8—Ba1—O1iv | 89.0 (2) | O5—Y1—Ba2vii | 117.9 (2) |
O2iii—Ba1—O1iv | 67.6 (2) | O7ix—Y1—Ba2vii | 57.10 (19) |
O2—Ba1—Al1i | 148.6 (2) | O1x—Y1—Ba2vii | 125.54 (18) |
O6—Ba1—Al1i | 88.57 (16) | Ba4—Y1—Ba2vii | 107.22 (3) |
O4i—Ba1—Al1i | 32.51 (15) | Ba2v—Y1—Ba2vii | 111.88 (3) |
O3ii—Ba1—Al1i | 144.4 (2) | O3—Y1—Ba3 | 132.7 (2) |
O1ii—Ba1—Al1i | 86.05 (16) | O2xii—Y1—Ba3 | 125.2 (2) |
O3i—Ba1—Al1i | 88.90 (18) | O4viii—Y1—Ba3 | 52.26 (19) |
O8—Ba1—Al1i | 31.91 (5) | O5—Y1—Ba3 | 50.1 (2) |
O2iii—Ba1—Al1i | 92.64 (17) | O7ix—Y1—Ba3 | 53.9 (2) |
O1iv—Ba1—Al1i | 89.68 (15) | O1x—Y1—Ba3 | 117.37 (18) |
O2—Ba1—Al2i | 84.7 (2) | Ba4—Y1—Ba3 | 67.069 (17) |
O6—Ba1—Al2i | 165.16 (17) | Ba2v—Y1—Ba3 | 78.33 (3) |
O4i—Ba1—Al2i | 85.53 (15) | Ba2vii—Y1—Ba3 | 67.83 (2) |
O3ii—Ba1—Al2i | 83.33 (18) | O3—Y1—Ba1xi | 122.9 (2) |
O1ii—Ba1—Al2i | 97.41 (14) | O2xii—Y1—Ba1xi | 55.8 (2) |
O3i—Ba1—Al2i | 31.6 (2) | O4viii—Y1—Ba1xi | 52.21 (19) |
O8—Ba1—Al2i | 135.90 (6) | O5—Y1—Ba1xi | 122.6 (2) |
O2iii—Ba1—Al2i | 31.3 (2) | O7ix—Y1—Ba1xi | 127.11 (19) |
O1iv—Ba1—Al2i | 96.94 (14) | O1x—Y1—Ba1xi | 55.78 (18) |
Al1i—Ba1—Al2i | 104.21 (7) | Ba4—Y1—Ba1xi | 69.69 (2) |
O2—Ba1—Al2iv | 30.5 (2) | Ba2v—Y1—Ba1xi | 177.19 (4) |
O6—Ba1—Al2iv | 67.31 (17) | Ba2vii—Y1—Ba1xi | 70.16 (2) |
O4i—Ba1—Al2iv | 96.39 (16) | Ba3—Y1—Ba1xi | 104.37 (3) |
O3ii—Ba1—Al2iv | 93.84 (19) | O3—Y1—Ba2xii | 54.6 (2) |
O1ii—Ba1—Al2iv | 145.37 (14) | O2xii—Y1—Ba2xii | 52.7 (2) |
O3i—Ba1—Al2iv | 130.9 (2) | O4viii—Y1—Ba2xii | 123.4 (2) |
O8—Ba1—Al2iv | 107.13 (17) | O5—Y1—Ba2xii | 128.5 (2) |
O2iii—Ba1—Al2iv | 79.72 (19) | O7ix—Y1—Ba2xii | 60.4 (2) |
O1iv—Ba1—Al2iv | 30.92 (15) | O1x—Y1—Ba2xii | 128.63 (18) |
Al1i—Ba1—Al2iv | 118.33 (8) | Ba4—Y1—Ba2xii | 178.12 (3) |
Al2i—Ba1—Al2iv | 99.46 (7) | Ba2v—Y1—Ba2xii | 70.82 (2) |
O6—Ba2—O4v | 85.6 (2) | Ba2vii—Y1—Ba2xii | 72.01 (2) |
O6—Ba2—O3v | 155.7 (3) | Ba3—Y1—Ba2xii | 113.90 (3) |
O4v—Ba2—O3v | 88.4 (2) | Ba1xi—Y1—Ba2xii | 108.44 (3) |
O6—Ba2—O2 | 82.6 (3) | O6—Al1—O8 | 106.4 (3) |
O4v—Ba2—O2 | 122.4 (2) | O6—Al1—O5 | 124.3 (4) |
O3v—Ba2—O2 | 120.0 (3) | O8—Al1—O5 | 103.1 (4) |
O6—Ba2—O7ii | 93.1 (2) | O6—Al1—O4 | 108.8 (4) |
O4v—Ba2—O7ii | 118.9 (2) | O8—Al1—O4 | 105.0 (4) |
O3v—Ba2—O7ii | 69.3 (2) | O5—Al1—O4 | 107.5 (4) |
O2—Ba2—O7ii | 117.9 (2) | O6—Al1—Ba1i | 158.4 (3) |
O6—Ba2—O3ii | 94.8 (2) | O8—Al1—Ba1i | 62.87 (9) |
O4v—Ba2—O3ii | 175.4 (2) | O5—Al1—Ba1i | 77.2 (3) |
O3v—Ba2—O3ii | 89.3 (2) | O4—Al1—Ba1i | 60.3 (3) |
O2—Ba2—O3ii | 62.1 (2) | O6—Al1—Ba4xiv | 83.7 (3) |
O7ii—Ba2—O3ii | 56.6 (2) | O8—Al1—Ba4xiv | 63.0 (3) |
O6—Ba2—O7iv | 73.7 (2) | O5—Al1—Ba4xiv | 151.9 (3) |
O4v—Ba2—O7iv | 66.1 (2) | O4—Al1—Ba4xiv | 58.2 (3) |
O3v—Ba2—O7iv | 124.8 (2) | Ba1i—Al1—Ba4xiv | 74.73 (7) |
O2—Ba2—O7iv | 56.5 (2) | O6—Al1—Ba3xiv | 55.2 (3) |
O7ii—Ba2—O7iv | 165.9 (3) | O8—Al1—Ba3xiv | 131.2 (3) |
O3ii—Ba2—O7iv | 118.4 (2) | O5—Al1—Ba3xiv | 124.9 (3) |
O6—Ba2—O2vi | 137.6 (3) | O4—Al1—Ba3xiv | 55.9 (3) |
O4v—Ba2—O2vi | 64.7 (2) | Ba1i—Al1—Ba3xiv | 116.04 (9) |
O3v—Ba2—O2vi | 57.7 (2) | Ba4xiv—Al1—Ba3xiv | 69.87 (6) |
O2—Ba2—O2vi | 88.5 (2) | O6—Al1—Ba4 | 112.4 (3) |
O7ii—Ba2—O2vi | 127.0 (2) | O8—Al1—Ba4 | 55.6 (3) |
O3ii—Ba2—O2vi | 117.2 (3) | O5—Al1—Ba4 | 53.5 (3) |
O7iv—Ba2—O2vi | 67.0 (2) | O4—Al1—Ba4 | 138.0 (3) |
O6—Ba2—O5v | 87.6 (2) | Ba1i—Al1—Ba4 | 78.14 (7) |
O4v—Ba2—O5v | 58.35 (19) | Ba4xiv—Al1—Ba4 | 118.58 (9) |
O3v—Ba2—O5v | 69.3 (2) | Ba3xiv—Al1—Ba4 | 165.66 (10) |
O2—Ba2—O5v | 170.0 (2) | O6—Al1—Ba2v | 114.5 (3) |
O7ii—Ba2—O5v | 60.5 (2) | O8—Al1—Ba2v | 138.01 (14) |
O3ii—Ba2—O5v | 117.1 (2) | O5—Al1—Ba2v | 61.2 (3) |
O7iv—Ba2—O5v | 122.39 (19) | O4—Al1—Ba2v | 53.4 (3) |
O2vi—Ba2—O5v | 100.1 (2) | Ba1i—Al1—Ba2v | 75.39 (6) |
O6—Ba2—O7v | 147.4 (2) | Ba4xiv—Al1—Ba2v | 111.54 (9) |
O4v—Ba2—O7v | 117.57 (19) | Ba3xiv—Al1—Ba2v | 70.87 (6) |
O3v—Ba2—O7v | 54.2 (2) | Ba4—Al1—Ba2v | 113.11 (9) |
O2—Ba2—O7v | 65.8 (2) | O6—Al1—Ba1 | 51.4 (3) |
O7ii—Ba2—O7v | 94.5 (2) | O8—Al1—Ba1 | 56.24 (9) |
O3ii—Ba2—O7v | 64.0 (2) | O5—Al1—Ba1 | 122.6 (3) |
O7iv—Ba2—O7v | 94.2 (2) | O4—Al1—Ba1 | 128.7 (3) |
O2vi—Ba2—O7v | 53.3 (2) | Ba1i—Al1—Ba1 | 118.55 (9) |
O5v—Ba2—O7v | 123.5 (2) | Ba4xiv—Al1—Ba1 | 71.76 (6) |
O6—Ba2—Al2v | 169.4 (2) | Ba3xiv—Al1—Ba1 | 98.38 (8) |
O4v—Ba2—Al2v | 89.28 (16) | Ba4—Al1—Ba1 | 75.06 (6) |
O3v—Ba2—Al2v | 32.9 (2) | Ba2v—Al1—Ba1 | 165.69 (10) |
O2—Ba2—Al2v | 92.29 (18) | O7—Al2—O2xiii | 105.2 (4) |
O7ii—Ba2—Al2v | 97.50 (17) | O7—Al2—O1 | 126.6 (4) |
O3ii—Ba2—Al2v | 91.01 (18) | O2xiii—Al2—O1 | 107.3 (4) |
O7iv—Ba2—Al2v | 95.72 (16) | O7—Al2—O3 | 104.0 (4) |
O2vi—Ba2—Al2v | 32.4 (2) | O2xiii—Al2—O3 | 107.2 (4) |
O5v—Ba2—Al2v | 97.66 (16) | O1—Al2—O3 | 105.3 (4) |
O7v—Ba2—Al2v | 31.61 (13) | O7—Al2—Ba2v | 72.8 (3) |
O6—Ba2—Al1v | 76.57 (18) | O2xiii—Al2—Ba2v | 66.4 (3) |
O4v—Ba2—Al1v | 30.65 (16) | O1—Al2—Ba2v | 160.2 (3) |
O3v—Ba2—Al1v | 86.39 (18) | O3—Al2—Ba2v | 61.5 (3) |
O2—Ba2—Al1v | 146.2 (2) | O7—Al2—Ba1i | 149.8 (3) |
O7ii—Ba2—Al1v | 89.81 (15) | O2xiii—Al2—Ba1i | 62.4 (3) |
O3ii—Ba2—Al1v | 145.14 (19) | O1—Al2—Ba1i | 83.5 (2) |
O7iv—Ba2—Al1v | 91.91 (15) | O3—Al2—Ba1i | 59.2 (3) |
O2vi—Ba2—Al1v | 89.24 (18) | Ba2v—Al2—Ba1i | 76.97 (7) |
O5v—Ba2—Al1v | 30.48 (14) | O7—Al2—Ba1xiii | 114.6 (3) |
O7v—Ba2—Al1v | 135.01 (13) | O2xiii—Al2—Ba1xiii | 51.7 (3) |
Al2v—Ba2—Al1v | 103.42 (7) | O1—Al2—Ba1xiii | 61.3 (3) |
O5—Ba3—O5v | 102.5 (3) | O3—Al2—Ba1xiii | 139.4 (3) |
O5—Ba3—O6vii | 130.0 (2) | Ba2v—Al2—Ba1xiii | 117.73 (10) |
O5v—Ba3—O6vii | 107.7 (2) | Ba1i—Al2—Ba1xiii | 80.54 (7) |
O5—Ba3—O6viii | 107.7 (2) | O7—Al2—Ba1xii | 111.9 (3) |
O5v—Ba3—O6viii | 130.0 (2) | O2xiii—Al2—Ba1xii | 141.7 (3) |
O6vii—Ba3—O6viii | 81.6 (3) | O1—Al2—Ba1xii | 56.4 (3) |
O5—Ba3—O4vii | 168.4 (2) | O3—Al2—Ba1xii | 55.4 (3) |
O5v—Ba3—O4vii | 66.6 (2) | Ba2v—Al2—Ba1xii | 115.95 (10) |
O6vii—Ba3—O4vii | 59.8 (2) | Ba1i—Al2—Ba1xii | 80.48 (7) |
O6viii—Ba3—O4vii | 78.4 (2) | Ba1xiii—Al2—Ba1xii | 116.26 (8) |
O5—Ba3—O4viii | 66.6 (2) | O7—Al2—Ba2xii | 54.7 (3) |
O5v—Ba3—O4viii | 168.4 (2) | O2xiii—Al2—Ba2xii | 141.1 (3) |
O6vii—Ba3—O4viii | 78.4 (2) | O1—Al2—Ba2xii | 111.2 (3) |
O6viii—Ba3—O4viii | 59.8 (2) | O3—Al2—Ba2xii | 57.0 (3) |
O4vii—Ba3—O4viii | 124.6 (3) | Ba2v—Al2—Ba2xii | 75.29 (7) |
O5—Ba3—O7ii | 105.4 (2) | Ba1i—Al2—Ba2xii | 116.21 (9) |
O5v—Ba3—O7ii | 63.5 (2) | Ba1xiii—Al2—Ba2xii | 161.75 (10) |
O6vii—Ba3—O7ii | 123.4 (2) | Ba1xii—Al2—Ba2xii | 63.02 (6) |
O6viii—Ba3—O7ii | 70.6 (2) | O7—Al2—Ba2xiii | 57.5 (3) |
O4vii—Ba3—O7ii | 66.7 (2) | O2xiii—Al2—Ba2xiii | 53.8 (3) |
O4viii—Ba3—O7ii | 121.93 (19) | O1—Al2—Ba2xiii | 115.8 (3) |
O5—Ba3—O7ix | 63.5 (2) | O3—Al2—Ba2xiii | 138.1 (3) |
O5v—Ba3—O7ix | 105.4 (2) | Ba2v—Al2—Ba2xiii | 76.70 (6) |
O6vii—Ba3—O7ix | 70.6 (2) | Ba1i—Al2—Ba2xiii | 116.19 (9) |
O6viii—Ba3—O7ix | 123.4 (2) | Ba1xiii—Al2—Ba2xiii | 63.13 (6) |
O4vii—Ba3—O7ix | 121.93 (19) | Ba1xii—Al2—Ba2xiii | 161.89 (10) |
O4viii—Ba3—O7ix | 66.7 (2) | Ba2xii—Al2—Ba2xiii | 111.38 (8) |
O7ii—Ba3—O7ix | 163.5 (3) | Al2—O1—Y1x | 140.7 (4) |
O5—Ba3—Al1vii | 159.67 (16) | Al2—O1—Ba4x | 132.1 (3) |
O5v—Ba3—Al1vii | 91.26 (17) | Y1x—O1—Ba4x | 86.3 (2) |
O6vii—Ba3—Al1vii | 29.76 (16) | Al2—O1—Ba1xii | 93.1 (3) |
O6viii—Ba3—Al1vii | 72.96 (17) | Y1x—O1—Ba1xii | 86.8 (2) |
O4vii—Ba3—Al1vii | 31.00 (15) | Ba4x—O1—Ba1xii | 99.3 (2) |
O4viii—Ba3—Al1vii | 98.28 (17) | Al2—O1—Ba1xiii | 87.8 (3) |
O7ii—Ba3—Al1vii | 94.04 (15) | Y1x—O1—Ba1xiii | 83.5 (2) |
O7ix—Ba3—Al1vii | 98.63 (15) | Ba4x—O1—Ba1xiii | 90.6 (2) |
O5—Ba3—Al1viii | 91.26 (17) | Ba1xii—O1—Ba1xiii | 165.6 (3) |
O5v—Ba3—Al1viii | 159.67 (16) | Al2iv—O2—Y1ii | 164.1 (6) |
O6vii—Ba3—Al1viii | 72.96 (16) | Al2iv—O2—Ba1 | 97.8 (4) |
O6viii—Ba3—Al1viii | 29.76 (16) | Y1ii—O2—Ba1 | 97.4 (3) |
O4vii—Ba3—Al1viii | 98.28 (17) | Al2iv—O2—Ba2 | 96.8 (4) |
O4viii—Ba3—Al1viii | 31.00 (15) | Y1ii—O2—Ba2 | 89.9 (3) |
O7ii—Ba3—Al1viii | 98.63 (15) | Ba1—O2—Ba2 | 81.4 (3) |
O7ix—Ba3—Al1viii | 94.04 (15) | Al2iv—O2—Ba1iii | 86.3 (4) |
Al1vii—Ba3—Al1viii | 79.85 (10) | Y1ii—O2—Ba1iii | 86.6 (3) |
O5—Ba3—Y1 | 38.54 (15) | Ba1—O2—Ba1iii | 100.6 (2) |
O5v—Ba3—Y1 | 130.36 (15) | Ba2—O2—Ba1iii | 176.1 (4) |
O6vii—Ba3—Y1 | 92.49 (16) | Al2iv—O2—Ba2vi | 81.2 (3) |
O6viii—Ba3—Y1 | 96.86 (15) | Y1ii—O2—Ba2vi | 84.3 (3) |
O4vii—Ba3—Y1 | 152.26 (14) | Ba1—O2—Ba2vi | 172.7 (4) |
O4viii—Ba3—Y1 | 38.28 (14) | Ba2—O2—Ba2vi | 91.5 (2) |
O7ii—Ba3—Y1 | 137.81 (14) | Ba1iii—O2—Ba2vi | 86.6 (3) |
O7ix—Ba3—Y1 | 39.47 (14) | Al2—O3—Y1 | 172.5 (5) |
Al1vii—Ba3—Y1 | 121.36 (6) | Al2—O3—Ba2v | 85.6 (4) |
Al1viii—Ba3—Y1 | 69.18 (5) | Y1—O3—Ba2v | 86.9 (3) |
O5—Ba3—Y1v | 130.36 (15) | Al2—O3—Ba1xii | 94.0 (4) |
O5v—Ba3—Y1v | 38.54 (15) | Y1—O3—Ba1xii | 93.5 (3) |
O6vii—Ba3—Y1v | 96.86 (15) | Ba2v—O3—Ba1xii | 168.4 (3) |
O6viii—Ba3—Y1v | 92.49 (15) | Al2—O3—Ba1i | 89.2 (4) |
O4vii—Ba3—Y1v | 38.28 (14) | Y1—O3—Ba1i | 90.0 (3) |
O4viii—Ba3—Y1v | 152.26 (14) | Ba2v—O3—Ba1i | 91.4 (3) |
O7ii—Ba3—Y1v | 39.47 (14) | Ba1xii—O3—Ba1i | 100.2 (3) |
O7ix—Ba3—Y1v | 137.81 (14) | Al2—O3—Ba2xii | 93.0 (4) |
Al1vii—Ba3—Y1v | 69.18 (5) | Y1—O3—Ba2xii | 88.1 (3) |
Al1viii—Ba3—Y1v | 121.36 (6) | Ba2v—O3—Ba2xii | 90.7 (2) |
Y1—Ba3—Y1v | 167.65 (4) | Ba1xii—O3—Ba2xii | 77.7 (2) |
O1ii—Ba4—O1x | 171.5 (3) | Ba1i—O3—Ba2xii | 177.1 (4) |
O1ii—Ba4—O5 | 102.7 (2) | Al1—O4—Y1xiv | 173.8 (5) |
O1x—Ba4—O5 | 72.7 (2) | Al1—O4—Ba2v | 96.0 (3) |
O1ii—Ba4—O5i | 72.7 (2) | Y1xiv—O4—Ba2v | 89.6 (2) |
O1x—Ba4—O5i | 102.7 (2) | Al1—O4—Ba3xiv | 93.1 (3) |
O5—Ba4—O5i | 116.5 (3) | Y1xiv—O4—Ba3xiv | 89.5 (2) |
O1ii—Ba4—O8 | 85.74 (16) | Ba2v—O4—Ba3xiv | 90.3 (2) |
O1x—Ba4—O8 | 85.74 (16) | Al1—O4—Ba1i | 87.2 (3) |
O5—Ba4—O8 | 58.23 (15) | Y1xiv—O4—Ba1i | 89.8 (2) |
O5i—Ba4—O8 | 58.23 (15) | Ba2v—O4—Ba1i | 93.8 (2) |
O1ii—Ba4—O4viii | 115.2 (2) | Ba3xiv—O4—Ba1i | 175.8 (3) |
O1x—Ba4—O4viii | 69.9 (2) | Al1—O4—Ba4xiv | 90.1 (3) |
O5—Ba4—O4viii | 65.9 (2) | Y1xiv—O4—Ba4xiv | 84.4 (2) |
O5i—Ba4—O4viii | 171.6 (2) | Ba2v—O4—Ba4xiv | 173.0 (3) |
O8—Ba4—O4viii | 123.51 (14) | Ba3xiv—O4—Ba4xiv | 86.02 (19) |
O1ii—Ba4—O4xi | 69.9 (2) | Ba1i—O4—Ba4xiv | 89.8 (2) |
O1x—Ba4—O4xi | 115.2 (2) | Al1—O5—Y1 | 150.2 (5) |
O5—Ba4—O4xi | 171.6 (2) | Al1—O5—Ba3 | 118.3 (4) |
O5i—Ba4—O4xi | 65.93 (19) | Y1—O5—Ba3 | 91.4 (2) |
O8—Ba4—O4xi | 123.51 (14) | Al1—O5—Ba4 | 96.1 (3) |
O4viii—Ba4—O4xi | 113.0 (3) | Y1—O5—Ba4 | 86.4 (2) |
O1ii—Ba4—O8viii | 94.26 (16) | Ba3—O5—Ba4 | 89.5 (2) |
O1x—Ba4—O8viii | 94.26 (16) | Al1—O5—Ba2v | 88.4 (3) |
O5—Ba4—O8viii | 121.77 (15) | Y1—O5—Ba2v | 82.4 (2) |
O5i—Ba4—O8viii | 121.77 (15) | Ba3—O5—Ba2v | 101.8 (3) |
O8—Ba4—O8viii | 180.0000 | Ba4—O5—Ba2v | 164.2 (3) |
O4viii—Ba4—O8viii | 56.49 (14) | Al1—O6—Ba2 | 150.9 (5) |
O4xi—Ba4—O8viii | 56.49 (14) | Al1—O6—Ba1 | 100.1 (3) |
O1ii—Ba4—Al1viii | 93.28 (16) | Ba2—O6—Ba1 | 87.7 (2) |
O1x—Ba4—Al1viii | 94.01 (17) | Al1—O6—Ba3xiv | 95.0 (3) |
O5—Ba4—Al1viii | 92.05 (16) | Ba2—O6—Ba3xiv | 97.3 (2) |
O5i—Ba4—Al1viii | 150.09 (16) | Ba1—O6—Ba3xiv | 138.7 (3) |
O8—Ba4—Al1viii | 148.98 (5) | Al2—O7—Y1ix | 156.6 (5) |
O4viii—Ba4—Al1viii | 31.60 (15) | Al2—O7—Ba2xii | 95.7 (3) |
O4xi—Ba4—Al1viii | 84.57 (15) | Y1ix—O7—Ba2xii | 84.5 (2) |
O8viii—Ba4—Al1viii | 31.02 (5) | Al2—O7—Ba3ix | 116.1 (4) |
O1ii—Ba4—Al1xi | 94.01 (17) | Y1ix—O7—Ba3ix | 86.6 (2) |
O1x—Ba4—Al1xi | 93.28 (16) | Ba2xii—O7—Ba3ix | 101.3 (2) |
O5—Ba4—Al1xi | 150.09 (16) | Al2—O7—Ba2xiii | 92.9 (3) |
O5i—Ba4—Al1xi | 92.05 (16) | Y1ix—O7—Ba2xiii | 83.2 (2) |
O8—Ba4—Al1xi | 148.98 (5) | Ba2xii—O7—Ba2xiii | 165.9 (3) |
O4viii—Ba4—Al1xi | 84.57 (15) | Ba3ix—O7—Ba2xiii | 84.8 (2) |
O4xi—Ba4—Al1xi | 31.60 (15) | Al2—O7—Ba2v | 75.6 (3) |
O8viii—Ba4—Al1xi | 31.02 (5) | Y1ix—O7—Ba2v | 81.1 (2) |
Al1viii—Ba4—Al1xi | 62.04 (11) | Ba2xii—O7—Ba2v | 85.5 (2) |
O1ii—Ba4—Al1i | 86.69 (16) | Ba3ix—O7—Ba2v | 165.4 (3) |
O1x—Ba4—Al1i | 85.97 (17) | Ba2xiii—O7—Ba2v | 85.8 (2) |
O5—Ba4—Al1i | 87.36 (16) | Al1i—O8—Al1 | 172.0 (7) |
O5i—Ba4—Al1i | 30.44 (15) | Al1i—O8—Ba4 | 94.0 (3) |
O8—Ba4—Al1i | 30.40 (5) | Al1—O8—Ba4 | 94.0 (3) |
O4viii—Ba4—Al1i | 147.99 (15) | Al1i—O8—Ba1 | 85.22 (10) |
O4xi—Ba4—Al1i | 96.00 (15) | Al1—O8—Ba1 | 94.17 (11) |
O8viii—Ba4—Al1i | 149.60 (5) | Ba4—O8—Ba1 | 94.37 (18) |
Al1viii—Ba4—Al1i | 179.38 (6) | Al1i—O8—Ba1i | 94.17 (11) |
Al1xi—Ba4—Al1i | 118.58 (9) | Al1—O8—Ba1i | 85.22 (10) |
O1ii—Ba4—Al1 | 85.97 (17) | Ba4—O8—Ba1i | 94.37 (18) |
O1x—Ba4—Al1 | 86.69 (16) | Ba1—O8—Ba1i | 171.3 (4) |
O5—Ba4—Al1 | 30.44 (15) | Al1i—O8—Ba4xiv | 86.0 (3) |
O5i—Ba4—Al1 | 87.36 (16) | Al1—O8—Ba4xiv | 86.0 (3) |
O8—Ba4—Al1 | 30.40 (5) | Ba4—O8—Ba4xiv | 180.0000 |
O4viii—Ba4—Al1 | 96.00 (15) | Ba1—O8—Ba4xiv | 85.63 (18) |
O4xi—Ba4—Al1 | 147.99 (15) | Ba1i—O8—Ba4xiv | 85.63 (18) |
O8viii—Ba4—Al1 | 149.60 (5) | | |
Symmetry codes: (i) −x, y, −z+1/2; (ii) x, −y+1, z−1/2; (iii) −x, −y, −z; (iv) x, −y, z−1/2; (v) −x+1, y, −z+1/2; (vi) −x+1, −y, −z; (vii) −x+1, y+1, −z+1/2; (viii) x, y+1, z; (ix) −x+1, −y+1, −z+1; (x) −x, −y+1, −z+1; (xi) −x, y+1, −z+1/2; (xii) x, −y+1, z+1/2; (xiii) x, −y, z+1/2; (xiv) x, y−1, z. |
Atomic positions topBa2YAlO5 | Wycoff | x | y | z | Ueq | |
Ba1 | 2e | 0.62707 (9) | 0.25 | 0.88416 (9) | 0.00711 (17) | |
Ba2 | 2e | 0.16650 (9) | 0.25 | 0.36487 (9) | 0.00805 (18) | |
Y1 | 2e | 0.10656 (14) | 0.25 | 0.85782 (14) | 0.0047 (2) | |
Al1 | 2e | 0.6730 (4) | 0.25 | 0.3377 (5) | 0.0062 (6) | |
O1 | 4f | 0.7722 (9) | 0.0100 (11) | 0.2756 (9) | 0.0213 (12) | |
O2 | 2e | 0.7496 (11) | 0.25 | 0.5993 (12) | 0.0125 (15) | |
O3 | 2e | 0.4040 (11) | 0.25 | 0.1689 (11) | 0.0113 (15) | |
O4 | 2a | 0 | 0 | 0 | 0.0228 (18) | |
| | | | | | |
β-Ba6Y2Al4O15 | Wycoff | x | y | z | Ueq | |
Ba1 | 4g | 0.02904 (7) | 0.24854 (10) | 0.09005 (4) | 0.00752 (15) | |
Ba2 | 4g | 0.49877 (7) | 0.25501 (10) | 0.08220 (3) | 0.00710 (15) | |
Ba3 | 2f | 0.5 | 0.81707 (15) | 0.25 | 0.0088 (2) | |
Ba4 | 2e | 0 | 0.77222 (14) | 0.25 | 0.00807 (19) | |
Y1 | 4g | 0.24668 (12) | 0.75107 (18) | 0.41077 (5) | 0.0050 (2) | |
Al1 | 4g | 0.2211 (4) | 0.2660 (6) | 0.26746 (16) | 0.0051 (6) | |
Al2 | 4g | 0.2473 (4) | 0.2476 (6) | 0.55630 (17) | 0.0047 (6) | |
O1 | 4g | 0.0572 (8) | 0.2616 (13) | 0.6067 (4) | 0.0101 (15) | |
O2 | 4g | 0.2352 (10) | 0.0008 (18) | 0.0022 (5) | 0.0073 (14) | |
O3 | 4g | 0.2367 (11) | 0.4833 (17) | 0.4956 (5) | 0.0086 (17) | |
O4 | 4g | 0.2454 (10) | 0.0428 (13) | 0.3323 (4) | 0.0077 (15) | |
O5 | 4g | 0.2699 (11) | 0.5224 (12) | 0.3129 (4) | 0.0094 (15) | |
O6 | 4g | 0.3097 (10) | 0.1825 (14) | 0.1869 (4) | 0.0129 (17) | |
O7 | 4g | 0.4593 (9) | 0.2544 (13) | 0.5923 (4) | 0.0109 (14) | |
O8 | 2e | 0 | 0.2867 (16) | 0.25 | 0.010 (2) | |
| | | | | | |
α-Ba6Y2Al4O15 | Wycoff | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ba1 | 2c | 0.4671 (19) | 0.23574 (19) | 0.4810 (13) | 0.0205 (4) | |
Ba2 | 2c | 0.1382 (19) | 0.2619 (2) | 0.8231 (13) | 0.0172 (3) | |
Ba3A | 2c | 0.754 (2) | 0.2503 (4) | 0.1526 (13) | 0.0183 (3) | 0.5 |
Ba3B | 2c | 0.852 (2) | 0.2500 (4) | 0.1528 (13) | 0.0183 (3) | 0.5 |
Y1 | 1b | 0.964 (2) | 0.5 | 0.4732 (13) | 0.0101 (7) | |
Y2 | 1a | 0.641 (2) | 0 | 0.8282 (13) | 0.0059 (6) | |
Al1 | 2c | 0.322 (3) | 0.4724 (17) | 0.1837 (18) | 0.009 (3)* | 0.5 |
Al2 | 2c | 0.286 (3) | 0.0370 (14) | 0.1124 (17) | 0.006 (3)* | 0.5 |
Al3 | 1b | 0.617 (2) | 0.5 | 0.7793 (14) | 0.0068 (18)* | |
Al4 | 1a | 0.000 (2) | 0 | 0.5438 (15) | 0.0035 (16)* | |
O1 | 1b | 0.310 (5) | 0.5 | 0.653 (2) | 0.018 (5)* | |
O2 | 1a | 0.449 (4) | 0 | -0.002 (2) | 0.018 (4)* | |
O3 | 1b | 0.794 (5) | 0.5 | 0.649 (3) | 0.021 (5)* | |
O4 | 1b | 0.622 (2) | 0.5 | 0.2981 (12) | 0.008 (4)* | |
O5 | 2c | 0.954 (4) | 0.2002 (19) | 0.452 (2) | 0.014 (3)* | |
O6 | 2c | 0.654 (4) | 0.2970 (19) | 0.8566 (19) | 0.015 (3)* | |
O7 | 1a | 0 | 0 | 0 | 0.021 (5)* | |
O8 | 1a | 0.809 (4) | 0 | 0.649 (2) | 0.005 (4)* | |
O9 | 1a | 0.294 (4) | 0 | 0.652 (2) | 0.007 (4)* | |
O10 | 1b | 0.125 (4) | 0.5 | 0.297 (2) | 0.011 (4)* | |
O11 | 2c | 0.330 (4) | 0.071 (3) | 0.275 (3) | 0.027 (5)* | 0.5 |
O12 | 2c | 0.320 (6) | 0.252 (4) | 0.153 (4) | 0.024 (4)* | 0.5 |
O13 | 2c | 0.207 (4) | 0.429 (3) | 0.027 (3) | 0.030 (5)* | 0.5 |