cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281400
title: Materials Data on LaAgSO by Materials Project

description: LaAgSO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All La–S bond lengths are 3.29 Å. All La–O bond lengths are 2.39 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with twelve equivalent OLa4S4 tetrahedra, edges with two equivalent OLa4S4 tetrahedra, and edges with four equivalent AgS4 tetrahedra. All Ag–S bond lengths are 2.70 Å. S2- is bonded in a 12-coordinate geometry to four equivalent La3+, four equivalent Ag1+, and four equivalent O2- atoms. All S–O bond lengths are 3.46 Å. O2- is bonded to four equivalent La3+ and four equivalent S2- atoms to form OLa4S4 tetrahedra that share corners with twelve equivalent AgS4 tetrahedra, edges with two equivalent AgS4 tetrahedra, edges with four equivalent OLa4S4 tetrahedra, and faces with four equivalent OLa4S4 tetrahedra.
DOI: 10.17188/1281401
title: Materials Data on Te2WCl6 by Materials Project

description: WCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four tungsten(vi) chloride molecules.
DOI: 10.17188/1281403
title: Materials Data on Ce2Si2O7 by Materials Project

description: Ce2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.70 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.80 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.
DOI: 10.17188/1281404
title: Materials Data on LaFe9Si4 by Materials Project

description: LaFe9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Fe and eight equivalent Si atoms. There are eight shorter (3.25 Å) and eight longer (3.34 Å) La–Fe bond lengths. All La–Si bond lengths are 3.28 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, six Fe, and four equivalent Si atoms to form a mixture of distorted face and corner-sharing FeLa2Fe6Si4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. There are two shorter (2.49 Å) and two longer (2.54 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent La, six Fe, and four equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. There are a spread of Fe–Si bond distances ranging from 2.39–2.47 Å. In the third Fe site, Fe is bonded to eight Fe and four equivalent Si atoms to form a mixture of face and corner-sharing FeFe8Si4 cuboctahedra. All Fe–Si bond lengths are 2.41 Å. Si is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Si atom. The Si–Si bond length is 2.79 Å.
DOI: 10.17188/1281405
title: Materials Data on KNiPS4 by Materials Project

description: KNiPS4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.49 Å) K–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.22 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids.
DOI: 10.17188/1281406
title: Materials Data on AgIrF7 by Materials Project

description: IrAgF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six F1- atoms to form IrF6 octahedra that share corners with three equivalent AgF7 pentagonal bipyramids and an edgeedge with one AgF7 pentagonal bipyramid. There are a spread of Ir–F bond distances ranging from 1.87–1.92 Å. Ag3+ is bonded to seven F1- atoms to form AgF7 pentagonal bipyramids that share corners with three equivalent IrF6 octahedra, corners with two equivalent AgF7 pentagonal bipyramids, and an edgeedge with one IrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ag–F bond distances ranging from 2.07–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Ir4+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ir4+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ir4+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ag3+ atoms.
DOI: 10.17188/1281407
title: Materials Data on PbSe2O5 by Materials Project

description: PbSe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.20 Å. There are two inequivalent Se4+ sites. In the first 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 1.69–1.89 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 1.69–1.89 Å. There are five 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 distorted single-bond geometry to three equivalent Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom.
DOI: 10.17188/1281408
title: Materials Data on Cu(NO3)2 by Materials Project

description: Cu(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.70 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one N5+ atom.
DOI: 10.17188/1281409
title: Materials Data on PSeCl9 by Materials Project

description: PCl4SeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of eight [pcl4]+1 molecules and four SeCl5 clusters. In each SeCl5 cluster, there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted corner-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.24–2.93 Å. In the second Se4+ site, Se4+ is bonded to five Cl1- atoms to form corner-sharing SeCl5 square pyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Se–Cl bond distances ranging from 2.20–2.62 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Se4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1281410
title: Materials Data on Cs2GeTe4 by Materials Project

description: Cs2GeTe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.23 Å. Ge4+ is bonded in a tetrahedral geometry to four Te+1.50- atoms. There are a spread of Ge–Te bond distances ranging from 2.61–2.71 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Ge4+ atom. In the second Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ge4+, and one Te+1.50- atom. The Te–Te bond length is 2.85 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to six equivalent Cs1+ and one Ge4+ atom.
DOI: 10.17188/1281411
title: Materials Data on TlNO3 by Materials Project

description: TlNO3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TlNO3 ribbons oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.90 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two O2- atoms. The O–O bond length is 2.11 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ and one O2- atom.
DOI: 10.17188/1281412
title: Materials Data on B2Pb2S5 by Materials Project

description: B2Pb2S5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.28 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.67 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ and three Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two B3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one B3+ and four Pb2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent B3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent B3+ and four Pb2+ atoms.
DOI: 10.17188/1281413
title: Materials Data on Re(TeBr2)2 by Materials Project

description: Re(TeBr2)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to four Te+1.50- and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.64–2.78 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Re–Br bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to one Re7+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.92 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 10-coordinate geometry to three equivalent Re7+ and seven Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.48–3.84 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Te+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te+1.50- atoms.
DOI: 10.17188/1281415
title: Materials Data on CsFe2Se3 by Materials Project

description: CsFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.08 Å. Fe+2.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.43 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1281416
title: Materials Data on K3Yb(SO4)3 by Materials Project

description: K3Yb(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.46 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.40 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.49 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.63 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.52 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Yb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Yb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Yb3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Yb3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Yb3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Yb3+, and one O2- atom. The O–O bond length is 1.46 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one S6+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Yb3+, and one S6+ atom.
DOI: 10.17188/1281419
title: Materials Data on BaB2F8 by Materials Project

description: BaB2F8 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 F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.12 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.
DOI: 10.17188/1281420
title: Materials Data on Ta3In2Cl9 by Materials Project

description: Ta3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.66 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.62 Å. In is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of In–Cl bond distances ranging from 3.07–3.15 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ta and two equivalent In atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent In atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms.