cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203138
title: Materials Data on Hf5FeTe3 by Materials Project

description: Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 2.59 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Fe and one Te atom. Both Hf–Fe bond lengths are 2.72 Å. The Hf–Te bond length is 3.00 Å. In the third Hf site, Hf is bonded to two equivalent Fe and three Te atoms to form distorted edge-sharing HfFe2Te3 square pyramids. Both Hf–Fe bond lengths are 2.61 Å. There are one shorter (2.98 Å) and two longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.12 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.59 Å. There are two shorter (2.98 Å) and one longer (3.00 Å) Hf–Te bond lengths. Fe is bonded in a 7-coordinate geometry to seven Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms.
DOI: 10.17188/1203139
title: Materials Data on Na(CuS)4 by Materials Project

description: Na(CuS)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent NaS6 octahedra. All Na–S bond lengths are 2.93 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NaS6 octahedra, corners with three equivalent SCu3S tetrahedra, and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu+1.75+ and one S2- atom to form SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with six equivalent SCu3S tetrahedra. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Cu+1.75+ atoms.
DOI: 10.17188/1203140
title: Materials Data on La5C2Br9 by Materials Project

description: La5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.35 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 2.94–3.37 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to one C3- and four Br1- atoms. The La–C bond length is 2.36 Å. There are a spread of La–Br bond distances ranging from 2.98–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Br1- atoms. The La–C bond length is 2.30 Å. There are a spread of La–Br bond distances ranging from 3.11–3.54 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms.
DOI: 10.17188/1203141
title: Materials Data on Nb2SiTe4 by Materials Project

description: Nb2SiTe4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb2SiTe4 sheets oriented in the (0, 0, 1) direction. Nb2+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.85–2.97 Å. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. All Si–Te bond lengths are 2.74 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Si4+ atom.
DOI: 10.17188/1203142
title: Materials Data on Nb2GeTe4 by Materials Project

description: Nb2GeTe4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb2GeTe4 sheets oriented in the (0, 0, 1) direction. Nb2+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.84–2.99 Å. Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. All Ge–Te bond lengths are 2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one Ge4+ atom.
DOI: 10.17188/1203143
title: Materials Data on Te7As2F12 by Materials Project

description: (Te)7(AsF6)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight tellurium molecules and eight AsF6 clusters. In each AsF6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.
DOI: 10.17188/1203144
title: Materials Data on Ga3Bi5Cl12 by Materials Project

description: (Bi)3Ga3(BiCl6)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of eighteen bismuth molecules and six Ga3(BiCl6)2 sheets oriented in the (0, 0, 1) direction. In each Ga3(BiCl6)2 sheet, Ga+2.33+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.20 Å) and two longer (2.22 Å) Ga–Cl bond lengths. Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom.
DOI: 10.17188/1203145
title: Materials Data on FeWN2 by Materials Project

description: FeWN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form distorted WN6 pentagonal pyramids that share corners with twelve equivalent FeN6 octahedra, edges with six equivalent WN6 pentagonal pyramids, and faces with two equivalent FeN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All W–N bond lengths are 2.12 Å. Fe3+ is bonded to six equivalent N3- atoms to form FeN6 octahedra that share corners with twelve equivalent WN6 pentagonal pyramids, edges with six equivalent FeN6 octahedra, and faces with two equivalent WN6 pentagonal pyramids. All Fe–N bond lengths are 2.21 Å. N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.
DOI: 10.17188/1203146
title: Materials Data on LiBiO3 by Materials Project

description: LiBiO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids.
DOI: 10.17188/1203150
title: Materials Data on Hg4As2Br3 by Materials Project

description: Hg4As2Br3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As+2.50- and two equivalent Br1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–As bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Br1- atoms. The Hg–As bond length is 2.57 Å. All Hg–Br bond lengths are 2.84 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.44 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. Br1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.
DOI: 10.17188/1203151
title: Materials Data on Al2ZnO4 by Materials Project

description: ZnAl2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–O bond lengths are 1.98 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.93 Å. O2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Zn tetrahedra.
DOI: 10.17188/1203152
title: Materials Data on Na3YBr6 by Materials Project

description: Na3YBr6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Na–Br bond distances ranging from 2.92–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.69 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Y–Br bond distances ranging from 2.79–2.83 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Na1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids. In the third Br1- site, Br1- is bonded to three Na1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Y trigonal pyramids.
DOI: 10.17188/1203153
title: Materials Data on P4SO7 by Materials Project

description: P4SO7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P4SO7 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.88 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.70 Å. In the third P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the fourth P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. S2- is bonded in a single-bond geometry to one P4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.
DOI: 10.17188/1203154
title: Materials Data on Ba5CrN5 by Materials Project

description: Ba5CrN5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form BaN4 trigonal pyramids that share corners with two equivalent CrN4 tetrahedra and an edgeedge with one BaN4 trigonal pyramid. There are a spread of Ba–N bond distances ranging from 2.64–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.92 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent BaN4 trigonal pyramids. All Cr–N bond lengths are 1.76 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom.
DOI: 10.17188/1203155
title: Materials Data on NaErCl4 by Materials Project

description: NaErCl4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight equivalent ErCl6 octahedra and edges with two equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Na–Cl bond distances ranging from 2.78–2.96 Å. Er3+ is bonded to six Cl1- atoms to form ErCl6 octahedra that share corners with eight equivalent NaCl6 octahedra and edges with two equivalent ErCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Er–Cl bond distances ranging from 2.54–2.73 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Er3+ atoms.
DOI: 10.17188/1203156
title: Materials Data on Ba2GdCl7 by Materials Project

description: Ba2GdCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.38 Å. Gd3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.71–2.84 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Gd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Gd3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra.
DOI: 10.17188/1203157
title: Materials Data on Sr5Zr3F22 by Materials Project

description: Sr5Zr3F22 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.58 Å) Sr–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.34 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.21 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Zr4+ atom.
DOI: 10.17188/1203158
title: Materials Data on Ba2(SnSb2)3 by Materials Project

description: Ba2Sn3Sb6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.59–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.90 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Sn–Sb bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four Sb2- atoms to form corner-sharing SnSb4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Sn–Sb bond lengths. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Sn–Sb bond lengths. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.98 Å. In the second Sb2- site, Sb2- is bonded to two Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the third Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Sn+2.67+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the fifth Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the sixth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms.