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A new compound, Ba3Ga2O5Cl2, isostructural with Ba3Fe2O5Cl2, was synthesized by solid-state reaction in air. Through single-crystal and powder X-ray diffraction analysis, the crystal structure was determined to be cubic with chiral space group I213 and unit-cell parameter a = 9.928 (1) Å. The Ga3+ ions in Ba3Ga2O5Cl2 are coordinated by O atoms and form GaO4 tetrahedra. Ten neighboring GaO4 tetrahedra are further bridged through corner sharing and rotation along the body diagonal, producing the chiral structure. Magnetization measurements indicate temperature-independent diamagnetic behavior, which is qualitatively consistent with core diamagnetism from all the constituent elements.
Supporting information
CCDC reference: 2170191
Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXT2018 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b).
Tribarium digallium pentaoxide dichloride
top
Crystal data top
Ba3Cl2Ga2O5 | Mo Kα radiation, λ = 0.7107 Å |
Mr = 702.36 | Cell parameters from 637 reflections |
Cubic, I213 | θ = 4.1–34.9° |
a = 9.9282 (16) Å | µ = 17.85 mm−1 |
V = 978.6 (5) Å3 | T = 300 K |
Z = 4 | Cubic, white |
F(000) = 1216 | 0.03 × 0.02 × 0.02 mm |
Dx = 4.767 Mg m−3 | |
Data collection top
Bruker Photon 200 diffractometer | 543 reflections with I > 2σ(I) |
φ and ω scans | Rint = 0.015 |
Absorption correction: multi-scan (SADABS; Bruker, 2009) | θmax = 34.8°, θmin = 2.9° |
Tmin = 0.246, Tmax = 0.755 | h = −14→8 |
759 measured reflections | k = −3→10 |
559 independent reflections | l = −15→4 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + 19.8694P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.022 | (Δ/σ)max < 0.001 |
wR(F2) = 0.072 | Δρmax = 1.90 e Å−3 |
S = 1.33 | Δρmin = −1.55 e Å−3 |
559 reflections | Absolute structure: Refined as an inversion twin. |
21 parameters | Absolute structure parameter: −0.04 (9) |
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 | |
Ba01 | 0.750000 | 0.59158 (7) | 0.000000 | 0.01177 (17) | |
Ga02 | 0.40458 (9) | 0.59542 (9) | 0.09542 (9) | 0.0065 (3) | |
Cl03 | 0.6913 (2) | 0.3087 (2) | 0.8087 (2) | 0.0188 (8) | |
O004 | 0.5099 (5) | 0.4901 (5) | 0.9901 (5) | 0.0083 (16) | |
O005 | 0.500000 | 0.750000 | 0.1423 (10) | 0.0142 (16) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ba01 | 0.0095 (3) | 0.0093 (3) | 0.0165 (3) | 0.000 | −0.0014 (2) | 0.000 |
Ga02 | 0.0065 (3) | 0.0065 (3) | 0.0065 (3) | 0.0000 (3) | 0.0000 (3) | 0.0000 (3) |
Cl03 | 0.0188 (8) | 0.0188 (8) | 0.0188 (8) | 0.0040 (8) | 0.0040 (8) | −0.0040 (8) |
O004 | 0.0083 (16) | 0.0083 (16) | 0.0083 (16) | 0.000 (2) | 0.000 (2) | 0.000 (2) |
O005 | 0.018 (4) | 0.011 (4) | 0.013 (4) | −0.008 (4) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ba01—O004i | 2.590 (3) | Ba01—Cl03ii | 3.440 (3) |
Ba01—O004ii | 2.590 (3) | Ba01—Ga02iv | 3.5580 (12) |
Ba01—O005iii | 2.642 (10) | Ba01—Ga02 | 3.5580 (12) |
Ba01—O005iv | 3.260 (4) | Ba01—Ga02vii | 3.5931 (11) |
Ba01—O005 | 3.260 (4) | Ga02—O004i | 1.811 (10) |
Ba01—Cl03v | 3.2730 (19) | Ga02—O005viii | 1.863 (2) |
Ba01—Cl03vi | 3.2730 (19) | Ga02—O005ix | 1.863 (2) |
Ba01—Cl03i | 3.440 (3) | Ga02—O005 | 1.863 (2) |
| | | |
O004i—Ba01—O004ii | 134.2 (3) | O005ix—Ga02—O005 | 109.89 (16) |
O004i—Ba01—O005iii | 112.89 (16) | O004i—Ga02—Ba01x | 44.24 (2) |
O004ii—Ba01—O005iii | 112.89 (16) | O005viii—Ga02—Ba01x | 65.49 (12) |
O004i—Ba01—O005iv | 150.69 (16) | O005ix—Ga02—Ba01x | 131.41 (7) |
O004ii—Ba01—O005iv | 60.2 (2) | O005—Ga02—Ba01x | 117.1 (3) |
O005iii—Ba01—O005iv | 61.16 (4) | O004i—Ga02—Ba01 | 44.24 (2) |
O004i—Ba01—O005 | 60.2 (2) | O005viii—Ga02—Ba01 | 131.41 (7) |
O004ii—Ba01—O005 | 150.69 (16) | O005ix—Ga02—Ba01 | 117.1 (3) |
O005iii—Ba01—O005 | 61.16 (4) | O005—Ga02—Ba01 | 65.49 (13) |
O005iv—Ba01—O005 | 122.31 (9) | Ba01x—Ga02—Ba01 | 74.35 (3) |
O004i—Ba01—Cl03v | 108.48 (16) | O004i—Ga02—Ba01xi | 44.243 (19) |
O004ii—Ba01—Cl03v | 85.32 (8) | O005viii—Ga02—Ba01xi | 117.0 (3) |
O005iii—Ba01—Cl03v | 72.39 (6) | O005ix—Ga02—Ba01xi | 65.49 (12) |
O005iv—Ba01—Cl03v | 97.14 (15) | O005—Ga02—Ba01xi | 131.41 (7) |
O005—Ba01—Cl03v | 65.41 (15) | Ba01x—Ga02—Ba01xi | 74.35 (3) |
O004i—Ba01—Cl03vi | 85.32 (8) | Ba01—Ga02—Ba01xi | 74.35 (3) |
O004ii—Ba01—Cl03vi | 108.48 (16) | O004i—Ga02—Ba01xii | 126.42 (2) |
O005iii—Ba01—Cl03vi | 72.39 (6) | O005viii—Ga02—Ba01xii | 123.4 (2) |
O005iv—Ba01—Cl03vi | 65.41 (15) | O005ix—Ga02—Ba01xii | 64.56 (12) |
O005—Ba01—Cl03vi | 97.14 (15) | O005—Ga02—Ba01xii | 45.4 (3) |
Cl03v—Ba01—Cl03vi | 144.78 (11) | Ba01x—Ga02—Ba01xii | 160.825 (18) |
O004i—Ba01—Cl03i | 60.4 (2) | Ba01—Ga02—Ba01xii | 88.896 (10) |
O004ii—Ba01—Cl03i | 81.91 (8) | Ba01xi—Ga02—Ba01xii | 110.534 (9) |
O005iii—Ba01—Cl03i | 144.725 (7) | O004i—Ga02—Ba01viii | 126.42 (2) |
O005iv—Ba01—Cl03i | 106.47 (13) | O005viii—Ga02—Ba01viii | 64.56 (13) |
O005—Ba01—Cl03i | 120.27 (8) | O005ix—Ga02—Ba01viii | 45.4 (3) |
Cl03v—Ba01—Cl03i | 142.57 (6) | O005—Ga02—Ba01viii | 123.4 (2) |
Cl03vi—Ba01—Cl03i | 72.53 (5) | Ba01x—Ga02—Ba01viii | 110.534 (9) |
O004i—Ba01—Cl03ii | 81.91 (8) | Ba01—Ga02—Ba01viii | 160.826 (18) |
O004ii—Ba01—Cl03ii | 60.4 (2) | Ba01xi—Ga02—Ba01viii | 88.896 (10) |
O005iii—Ba01—Cl03ii | 144.725 (7) | Ba01xii—Ga02—Ba01viii | 88.35 (3) |
O005iv—Ba01—Cl03ii | 120.27 (8) | O004i—Ga02—Ba01xiii | 126.42 (2) |
O005—Ba01—Cl03ii | 106.47 (13) | O005viii—Ga02—Ba01xiii | 45.4 (3) |
Cl03v—Ba01—Cl03ii | 72.53 (5) | O005ix—Ga02—Ba01xiii | 123.4 (2) |
Cl03vi—Ba01—Cl03ii | 142.57 (6) | O005—Ga02—Ba01xiii | 64.56 (13) |
Cl03i—Ba01—Cl03ii | 70.550 (15) | Ba01x—Ga02—Ba01xiii | 88.896 (9) |
O004i—Ba01—Ga02iv | 151.8 (2) | Ba01—Ga02—Ba01xiii | 110.534 (9) |
O004ii—Ba01—Ga02iv | 29.2 (2) | Ba01xi—Ga02—Ba01xiii | 160.825 (18) |
O005iii—Ba01—Ga02iv | 89.387 (18) | Ba01xii—Ga02—Ba01xiii | 88.35 (3) |
O005iv—Ba01—Ga02iv | 31.32 (4) | Ba01viii—Ga02—Ba01xiii | 88.35 (3) |
O005—Ba01—Ga02iv | 147.56 (4) | Ba01xiv—Cl03—Ba01xv | 99.81 (8) |
Cl03v—Ba01—Ga02iv | 94.27 (3) | Ba01xiv—Cl03—Ba01xvi | 99.81 (8) |
Cl03vi—Ba01—Ga02iv | 85.36 (3) | Ba01xv—Cl03—Ba01xvi | 99.81 (8) |
Cl03i—Ba01—Ga02iv | 91.43 (5) | Ba01xiv—Cl03—Ba01xvii | 156.06 (7) |
Cl03ii—Ba01—Ga02iv | 89.57 (5) | Ba01xv—Cl03—Ba01xvii | 79.613 (19) |
O004i—Ba01—Ga02 | 29.2 (2) | Ba01xvi—Cl03—Ba01xvii | 103.88 (2) |
O004ii—Ba01—Ga02 | 151.8 (2) | Ba01xiv—Cl03—Ba01xviii | 103.88 (2) |
O005iii—Ba01—Ga02 | 89.386 (18) | Ba01xv—Cl03—Ba01xviii | 156.06 (7) |
O005iv—Ba01—Ga02 | 147.56 (4) | Ba01xvi—Cl03—Ba01xviii | 79.613 (19) |
O005—Ba01—Ga02 | 31.32 (4) | Ba01xvii—Cl03—Ba01xviii | 77.35 (7) |
Cl03v—Ba01—Ga02 | 85.36 (3) | Ba01xiv—Cl03—Ba01xix | 79.613 (19) |
Cl03vi—Ba01—Ga02 | 94.27 (3) | Ba01xv—Cl03—Ba01xix | 103.88 (2) |
Cl03i—Ba01—Ga02 | 89.57 (5) | Ba01xvi—Cl03—Ba01xix | 156.06 (7) |
Cl03ii—Ba01—Ga02 | 91.43 (5) | Ba01xvii—Cl03—Ba01xix | 77.35 (7) |
Ga02iv—Ba01—Ga02 | 178.77 (4) | Ba01xviii—Cl03—Ba01xix | 77.35 (7) |
O004i—Ba01—Ga02vii | 136.02 (9) | Ga02xvii—O004—Ba01xvii | 106.6 (2) |
O004ii—Ba01—Ga02vii | 87.32 (19) | Ga02xvii—O004—Ba01xviii | 106.6 (2) |
O005iii—Ba01—Ga02vii | 30.130 (7) | Ba01xvii—O004—Ba01xviii | 112.22 (18) |
O005iv—Ba01—Ga02vii | 31.06 (4) | Ga02xvii—O004—Ba01xix | 106.6 (2) |
O005—Ba01—Ga02vii | 91.27 (5) | Ba01xvii—O004—Ba01xix | 112.22 (18) |
Cl03v—Ba01—Ga02vii | 84.79 (4) | Ba01xviii—O004—Ba01xix | 112.22 (18) |
Cl03vi—Ba01—Ga02vii | 64.37 (7) | Ga02—O005—Ga02xiii | 151.1 (6) |
Cl03i—Ba01—Ga02vii | 129.26 (3) | Ga02—O005—Ba01xii | 104.5 (3) |
Cl03ii—Ba01—Ga02vii | 141.20 (4) | Ga02xiii—O005—Ba01xii | 104.5 (3) |
Ga02iv—Ba01—Ga02vii | 60.584 (14) | Ga02—O005—Ba01 | 83.19 (16) |
Ga02—Ba01—Ga02vii | 118.21 (2) | Ga02xiii—O005—Ba01 | 84.38 (16) |
O004i—Ga02—O005viii | 109.05 (16) | Ba01xii—O005—Ba01 | 115.68 (15) |
O004i—Ga02—O005ix | 109.05 (16) | Ga02—O005—Ba01xiii | 84.38 (16) |
O005viii—Ga02—O005ix | 109.89 (16) | Ga02xiii—O005—Ba01xiii | 83.19 (16) |
O004i—Ga02—O005 | 109.05 (16) | Ba01xii—O005—Ba01xiii | 115.68 (15) |
O005viii—Ga02—O005 | 109.89 (16) | Ba01—O005—Ba01xiii | 128.6 (3) |
Symmetry codes: (i) x, y, z−1; (ii) −x+3/2, y, −z+1; (iii) y, −z+1, −x+1/2; (iv) −x+3/2, y, −z; (v) −x+3/2, −y+1, z−1/2; (vi) x, −y+1, −z+1/2; (vii) x+1/2, −y+3/2, −z; (viii) y−1/2, z+1/2, x−1/2; (ix) −z+1/2, −x+1, y−1/2; (x) −y+1, z+1/2, −x+1/2; (xi) z+1/2, x−1/2, y−1/2; (xii) z+1/2, −x+3/2, −y+1; (xiii) −x+1, −y+3/2, z; (xiv) y, z, x; (xv) z+1, −x+1, −y+3/2; (xvi) −x+3/2, −y+1, z+1/2; (xvii) x, y, z+1; (xviii) −y+1, z+1/2, −x+3/2; (xix) z+1/2, x−1/2, y+1/2. |
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