cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202416
title: Materials Data on ReBi3O8 by Materials Project

description: Bi3ReO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.06 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1202417
title: Materials Data on BaGe2O5 by Materials Project

description: BaGe2O5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one GeO6 octahedra, edges with three equivalent GeO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent GeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent GeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ge–O bond distances ranging from 1.86–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Ge4+ atoms.
DOI: 10.17188/1202418
title: Materials Data on SiH3F by Materials Project

description: SiH3F is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silane, fluoro- molecules. Si4+ is bonded in a tetrahedral geometry to three H1- and one F1- atom. There is two shorter (1.48 Å) and one longer (1.49 Å) Si–H bond length. The Si–F bond length is 1.64 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1202419
title: Materials Data on CdTeO3 by Materials Project

description: CdTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.81 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one Te4+ atom to form distorted corner-sharing OCd3Te tetrahedra.
DOI: 10.17188/1202420
title: Materials Data on Ge(SF6)2 by Materials Project

description: GeF6(SF3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two GeF6 clusters and four SF3 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.83 Å) and four longer (1.84 Å) Ge–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In each SF3 cluster, S4+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.56 Å) and two longer (1.57 Å) S–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1202422
title: Materials Data on SnPCl9 by Materials Project

description: SnCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one SnCl5 cluster. In the SnCl5 cluster, Sn4+ is bonded to six Cl1- atoms to form edge-sharing SnCl6 octahedra. There are a spread of Sn–Cl bond distances ranging from 2.42–2.67 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1202424
title: Materials Data on CsIO3 by Materials Project

description: CsIO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form a mixture of distorted face and corner-sharing CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.30–3.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1202425
title: Materials Data on Ba3GaSb3 by Materials Project

description: Ba3GaSb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.68 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.72 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ba–Sb bond distances ranging from 3.56–3.81 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.80 Å. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with twelve BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, and faces with four BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ga–Sb bond distances ranging from 2.76–2.80 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ba2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbBa6Ga pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Ba2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbBa6Ga pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1202426
title: Materials Data on Nd3S2Br5 by Materials Project

description: Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nd–S bond lengths are 2.87 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.33 Å. S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.
DOI: 10.17188/1202427
title: Materials Data on USe2O7 by Materials Project

description: UO2Se2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two UO2Se2O5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1202428
title: Materials Data on OsBr4 by Materials Project

description: OsBr4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four OsBr4 ribbons oriented in the (1, 0, 0) direction. Os4+ is bonded to six Br1- atoms to form edge-sharing OsBr6 octahedra. There are a spread of Os–Br bond distances ranging from 2.43–2.58 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Os4+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Os4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Os4+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Os4+ atoms.
DOI: 10.17188/1202429
title: Materials Data on K4CdP2 by Materials Project

description: K4CdP2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All K–P bond lengths are 3.40 Å. In the second K1+ site, K1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing KP4 tetrahedra. There are one shorter (3.26 Å) and three longer (3.46 Å) K–P bond lengths. Cd2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Cd–P bond lengths are 2.42 Å. P3- is bonded in a body-centered cubic geometry to seven K1+ and one Cd2+ atom.
DOI: 10.17188/1202435
title: Materials Data on Ca3(AlAs2)2 by Materials Project

description: Ca3Al2As4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form distorted CaAs6 octahedra that share corners with eight equivalent AlAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, and edges with two equivalent AlAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 2.93–3.15 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 2.88–3.61 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with four equivalent CaAs6 octahedra, corners with two equivalent AlAs4 tetrahedra, an edgeedge with one CaAs6 octahedra, and an edgeedge with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Al–As bond distances ranging from 2.48–2.57 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1202436
title: Materials Data on MnBr2 by Materials Project

description: MnBr2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MnBr2 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent Br1- atoms to form edge-sharing MnBr6 octahedra. All Mn–Br bond lengths are 2.71 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1202437
title: Materials Data on Ta2NiS5 by Materials Project

description: Ta2NiS5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ta2NiS5 sheets oriented in the (0, 1, 0) direction. Ta4+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one TaS6 octahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ta–S bond distances ranging from 2.44–2.57 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS4 tetrahedra and edges with four equivalent TaS6 octahedra. There are two shorter (2.23 Å) and two longer (2.26 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ta4+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta4+ and one Ni2+ atom.
DOI: 10.17188/1202438
title: Materials Data on FePd by Materials Project

description: FePd is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to four equivalent Fe and eight equivalent Pd atoms to form distorted FeFe4Pd8 cuboctahedra that share corners with twelve equivalent FeFe4Pd8 cuboctahedra, edges with eight equivalent FeFe4Pd8 cuboctahedra, edges with sixteen equivalent PdFe8Pd4 cuboctahedra, faces with eight equivalent PdFe8Pd4 cuboctahedra, and faces with ten equivalent FeFe4Pd8 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å. All Fe–Pd bond lengths are 2.69 Å. Pd is bonded to eight equivalent Fe and four equivalent Pd atoms to form distorted PdFe8Pd4 cuboctahedra that share corners with twelve equivalent PdFe8Pd4 cuboctahedra, edges with eight equivalent PdFe8Pd4 cuboctahedra, edges with sixteen equivalent FeFe4Pd8 cuboctahedra, faces with eight equivalent FeFe4Pd8 cuboctahedra, and faces with ten equivalent PdFe8Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.72 Å.
DOI: 10.17188/1202439
title: Materials Data on NdCl2 by Materials Project

description: NdCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.83–2.92 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Nd2+ atoms.
DOI: 10.17188/1202440
title: Materials Data on Ba7Ga4Sb9 by Materials Project

description: Ba7Ga4Sb9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six Sb+2.89- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.85 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.89- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with five equivalent BaSb7 pentagonal bipyramids, corners with five GaSb4 tetrahedra, edges with three equivalent BaSb7 pentagonal bipyramids, edges with four equivalent BaSb6 pentagonal pyramids, edges with two equivalent GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.84 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.89- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with seven GaSb4 tetrahedra, edges with eight equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 pentagonal pyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with four equivalent BaSb7 pentagonal bipyramids, corners with four equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with four equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.71–2.80 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with three equivalent BaSb6 pentagonal pyramids, corners with three GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.65–2.78 Å. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom. The Sb–Sb bond length is 3.31 Å. In the second Sb+2.89- site, Sb+2.89- is bonded in a 3-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the third Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth Sb+2.89- site, Sb+2.89- is bonded to five Ba2+ and two Ga3+ atoms to form a mixture of distorted corner, edge, and face-sharing SbBa5Ga2 pentagonal bipyramids. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom.