Synthesis, chiral crystal structure, and magnetic properties of Ba₃Ga₂O₅Cl₂

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.

Computing details

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

Crystal data

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) Å^3	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

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

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + 19.8694P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.022	(Δ/σ)max < 0.001
wR(F^2) = 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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Ba01—O004^i	2.590 (3)	Ba01—Cl03^ii	3.440 (3)
Ba01—O004^ii	2.590 (3)	Ba01—Ga02^iv	3.5580 (12)
Ba01—O005^iii	2.642 (10)	Ba01—Ga02	3.5580 (12)
Ba01—O005^iv	3.260 (4)	Ba01—Ga02^vii	3.5931 (11)
Ba01—O005	3.260 (4)	Ga02—O004^i	1.811 (10)
Ba01—Cl03^v	3.2730 (19)	Ga02—O005^viii	1.863 (2)
Ba01—Cl03^vi	3.2730 (19)	Ga02—O005^ix	1.863 (2)
Ba01—Cl03^i	3.440 (3)	Ga02—O005	1.863 (2)
O004^i—Ba01—O004^ii	134.2 (3)	O005^ix—Ga02—O005	109.89 (16)
O004^i—Ba01—O005^iii	112.89 (16)	O004^i—Ga02—Ba01^x	44.24 (2)
O004^ii—Ba01—O005^iii	112.89 (16)	O005^viii—Ga02—Ba01^x	65.49 (12)
O004^i—Ba01—O005^iv	150.69 (16)	O005^ix—Ga02—Ba01^x	131.41 (7)
O004^ii—Ba01—O005^iv	60.2 (2)	O005—Ga02—Ba01^x	117.1 (3)
O005^iii—Ba01—O005^iv	61.16 (4)	O004^i—Ga02—Ba01	44.24 (2)
O004^i—Ba01—O005	60.2 (2)	O005^viii—Ga02—Ba01	131.41 (7)
O004^ii—Ba01—O005	150.69 (16)	O005^ix—Ga02—Ba01	117.1 (3)
O005^iii—Ba01—O005	61.16 (4)	O005—Ga02—Ba01	65.49 (13)
O005^iv—Ba01—O005	122.31 (9)	Ba01^x—Ga02—Ba01	74.35 (3)
O004^i—Ba01—Cl03^v	108.48 (16)	O004^i—Ga02—Ba01^xi	44.243 (19)
O004^ii—Ba01—Cl03^v	85.32 (8)	O005^viii—Ga02—Ba01^xi	117.0 (3)
O005^iii—Ba01—Cl03^v	72.39 (6)	O005^ix—Ga02—Ba01^xi	65.49 (12)
O005^iv—Ba01—Cl03^v	97.14 (15)	O005—Ga02—Ba01^xi	131.41 (7)
O005—Ba01—Cl03^v	65.41 (15)	Ba01^x—Ga02—Ba01^xi	74.35 (3)
O004^i—Ba01—Cl03^vi	85.32 (8)	Ba01—Ga02—Ba01^xi	74.35 (3)
O004^ii—Ba01—Cl03^vi	108.48 (16)	O004^i—Ga02—Ba01^xii	126.42 (2)
O005^iii—Ba01—Cl03^vi	72.39 (6)	O005^viii—Ga02—Ba01^xii	123.4 (2)
O005^iv—Ba01—Cl03^vi	65.41 (15)	O005^ix—Ga02—Ba01^xii	64.56 (12)
O005—Ba01—Cl03^vi	97.14 (15)	O005—Ga02—Ba01^xii	45.4 (3)
Cl03^v—Ba01—Cl03^vi	144.78 (11)	Ba01^x—Ga02—Ba01^xii	160.825 (18)
O004^i—Ba01—Cl03^i	60.4 (2)	Ba01—Ga02—Ba01^xii	88.896 (10)
O004^ii—Ba01—Cl03^i	81.91 (8)	Ba01^xi—Ga02—Ba01^xii	110.534 (9)
O005^iii—Ba01—Cl03^i	144.725 (7)	O004^i—Ga02—Ba01^viii	126.42 (2)
O005^iv—Ba01—Cl03^i	106.47 (13)	O005^viii—Ga02—Ba01^viii	64.56 (13)
O005—Ba01—Cl03^i	120.27 (8)	O005^ix—Ga02—Ba01^viii	45.4 (3)
Cl03^v—Ba01—Cl03^i	142.57 (6)	O005—Ga02—Ba01^viii	123.4 (2)
Cl03^vi—Ba01—Cl03^i	72.53 (5)	Ba01^x—Ga02—Ba01^viii	110.534 (9)
O004^i—Ba01—Cl03^ii	81.91 (8)	Ba01—Ga02—Ba01^viii	160.826 (18)
O004^ii—Ba01—Cl03^ii	60.4 (2)	Ba01^xi—Ga02—Ba01^viii	88.896 (10)
O005^iii—Ba01—Cl03^ii	144.725 (7)	Ba01^xii—Ga02—Ba01^viii	88.35 (3)
O005^iv—Ba01—Cl03^ii	120.27 (8)	O004^i—Ga02—Ba01^xiii	126.42 (2)
O005—Ba01—Cl03^ii	106.47 (13)	O005^viii—Ga02—Ba01^xiii	45.4 (3)
Cl03^v—Ba01—Cl03^ii	72.53 (5)	O005^ix—Ga02—Ba01^xiii	123.4 (2)
Cl03^vi—Ba01—Cl03^ii	142.57 (6)	O005—Ga02—Ba01^xiii	64.56 (13)
Cl03^i—Ba01—Cl03^ii	70.550 (15)	Ba01^x—Ga02—Ba01^xiii	88.896 (9)
O004^i—Ba01—Ga02^iv	151.8 (2)	Ba01—Ga02—Ba01^xiii	110.534 (9)
O004^ii—Ba01—Ga02^iv	29.2 (2)	Ba01^xi—Ga02—Ba01^xiii	160.825 (18)
O005^iii—Ba01—Ga02^iv	89.387 (18)	Ba01^xii—Ga02—Ba01^xiii	88.35 (3)
O005^iv—Ba01—Ga02^iv	31.32 (4)	Ba01^viii—Ga02—Ba01^xiii	88.35 (3)
O005—Ba01—Ga02^iv	147.56 (4)	Ba01^xiv—Cl03—Ba01^xv	99.81 (8)
Cl03^v—Ba01—Ga02^iv	94.27 (3)	Ba01^xiv—Cl03—Ba01^xvi	99.81 (8)
Cl03^vi—Ba01—Ga02^iv	85.36 (3)	Ba01^xv—Cl03—Ba01^xvi	99.81 (8)
Cl03^i—Ba01—Ga02^iv	91.43 (5)	Ba01^xiv—Cl03—Ba01^xvii	156.06 (7)
Cl03^ii—Ba01—Ga02^iv	89.57 (5)	Ba01^xv—Cl03—Ba01^xvii	79.613 (19)
O004^i—Ba01—Ga02	29.2 (2)	Ba01^xvi—Cl03—Ba01^xvii	103.88 (2)
O004^ii—Ba01—Ga02	151.8 (2)	Ba01^xiv—Cl03—Ba01^xviii	103.88 (2)
O005^iii—Ba01—Ga02	89.386 (18)	Ba01^xv—Cl03—Ba01^xviii	156.06 (7)
O005^iv—Ba01—Ga02	147.56 (4)	Ba01^xvi—Cl03—Ba01^xviii	79.613 (19)
O005—Ba01—Ga02	31.32 (4)	Ba01^xvii—Cl03—Ba01^xviii	77.35 (7)
Cl03^v—Ba01—Ga02	85.36 (3)	Ba01^xiv—Cl03—Ba01^xix	79.613 (19)
Cl03^vi—Ba01—Ga02	94.27 (3)	Ba01^xv—Cl03—Ba01^xix	103.88 (2)
Cl03^i—Ba01—Ga02	89.57 (5)	Ba01^xvi—Cl03—Ba01^xix	156.06 (7)
Cl03^ii—Ba01—Ga02	91.43 (5)	Ba01^xvii—Cl03—Ba01^xix	77.35 (7)
Ga02^iv—Ba01—Ga02	178.77 (4)	Ba01^xviii—Cl03—Ba01^xix	77.35 (7)
O004^i—Ba01—Ga02^vii	136.02 (9)	Ga02^xvii—O004—Ba01^xvii	106.6 (2)
O004^ii—Ba01—Ga02^vii	87.32 (19)	Ga02^xvii—O004—Ba01^xviii	106.6 (2)
O005^iii—Ba01—Ga02^vii	30.130 (7)	Ba01^xvii—O004—Ba01^xviii	112.22 (18)
O005^iv—Ba01—Ga02^vii	31.06 (4)	Ga02^xvii—O004—Ba01^xix	106.6 (2)
O005—Ba01—Ga02^vii	91.27 (5)	Ba01^xvii—O004—Ba01^xix	112.22 (18)
Cl03^v—Ba01—Ga02^vii	84.79 (4)	Ba01^xviii—O004—Ba01^xix	112.22 (18)
Cl03^vi—Ba01—Ga02^vii	64.37 (7)	Ga02—O005—Ga02^xiii	151.1 (6)
Cl03^i—Ba01—Ga02^vii	129.26 (3)	Ga02—O005—Ba01^xii	104.5 (3)
Cl03^ii—Ba01—Ga02^vii	141.20 (4)	Ga02^xiii—O005—Ba01^xii	104.5 (3)
Ga02^iv—Ba01—Ga02^vii	60.584 (14)	Ga02—O005—Ba01	83.19 (16)
Ga02—Ba01—Ga02^vii	118.21 (2)	Ga02^xiii—O005—Ba01	84.38 (16)
O004^i—Ga02—O005^viii	109.05 (16)	Ba01^xii—O005—Ba01	115.68 (15)
O004^i—Ga02—O005^ix	109.05 (16)	Ga02—O005—Ba01^xiii	84.38 (16)
O005^viii—Ga02—O005^ix	109.89 (16)	Ga02^xiii—O005—Ba01^xiii	83.19 (16)
O004^i—Ga02—O005	109.05 (16)	Ba01^xii—O005—Ba01^xiii	115.68 (15)
O005^viii—Ga02—O005	109.89 (16)	Ba01—O005—Ba01^xiii	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.