cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201971
title: Materials Data on K2S5O16 by Materials Project

description: K2S5O16 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.17 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is two shorter (1.43 Å) and two longer (1.61 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.72 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form distorted corner-sharing SO4 trigonal pyramids. There are a spread of S–O bond distances ranging from 1.44–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom.
DOI: 10.17188/1201972
title: Materials Data on Nb2Se by Materials Project

description: Nb2Se crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb2Se sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.73 Å) and one longer (2.83 Å) Nb–Se bond lengths. In the second Nb site, Nb is bonded to five Se atoms to form distorted edge-sharing NbSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.72 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to two Se atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Nb–Se bond lengths are 2.65 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted hexagonal planar geometry to six Nb atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Nb atoms.
DOI: 10.17188/1201973
title: Materials Data on BaB8O13 by Materials Project

description: BaB8O13 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.06 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.
DOI: 10.17188/1201974
title: Materials Data on Li4H5Rh by Materials Project

description: Li4RhH5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five H atoms to form distorted LiH5 trigonal bipyramids that share corners with two equivalent RhH6 octahedra, corners with five LiH5 trigonal bipyramids, edges with two equivalent RhH6 octahedra, and edges with five LiH5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Li–H bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five H atoms to form LiH5 trigonal bipyramids that share corners with two equivalent RhH6 octahedra, corners with five LiH5 trigonal bipyramids, edges with two equivalent RhH6 octahedra, and edges with five LiH5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–H bond distances ranging from 1.94–2.11 Å. Rh is bonded to six H atoms to form RhH6 octahedra that share corners with two equivalent RhH6 octahedra, corners with eight LiH5 trigonal bipyramids, and edges with eight LiH5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Rh–H bond distances ranging from 1.75–1.95 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Li and two equivalent Rh atoms to form distorted HLi4Rh2 octahedra that share corners with two equivalent HLi4Rh2 octahedra, corners with eight HLi4Rh trigonal bipyramids, and edges with eight HLi4Rh trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the second H site, H is bonded to four Li and one Rh atom to form distorted HLi4Rh trigonal bipyramids that share corners with two equivalent HLi4Rh2 octahedra, corners with five HLi4Rh trigonal bipyramids, edges with two equivalent HLi4Rh2 octahedra, and edges with five HLi4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–63°. In the third H site, H is bonded to four Li and one Rh atom to form HLi4Rh trigonal bipyramids that share corners with two equivalent HLi4Rh2 octahedra, corners with five HLi4Rh trigonal bipyramids, edges with two equivalent HLi4Rh2 octahedra, and edges with five HLi4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–56°.
DOI: 10.17188/1201975
title: Materials Data on Li4H4Rh by Materials Project

description: Li4RhH4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four equivalent H atoms. There are a spread of Li–H bond distances ranging from 1.95–2.06 Å. Rh is bonded in a square co-planar geometry to four equivalent H atoms. All Rh–H bond lengths are 1.72 Å. H is bonded to four equivalent Li and one Rh atom to form a mixture of distorted corner and edge-sharing HLi4Rh square pyramids.
DOI: 10.17188/1201977
title: Materials Data on Fe3Se4 by Materials Project

description: Fe3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.39 Å) and four longer (2.43 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–Se bond distances ranging from 2.37–2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1201978
title: Materials Data on K4Ge23 by Materials Project

description: K4Ge23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.55 Å) and twelve longer (3.65 Å) K–Ge bond lengths. In the second K site, K is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.75 Å) and four longer (3.93 Å) K–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent K and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing GeK4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a distorted pentagonal planar geometry to one K and four Ge atoms. There are one shorter (2.52 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three K and four Ge atoms. The Ge–Ge bond length is 2.64 Å.
DOI: 10.17188/1201979
title: Materials Data on TlAgI2 by Materials Project

description: AgTlI2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form distorted edge-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.90 Å. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. All Tl–I bond lengths are 3.70 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1201980
title: Materials Data on BaSn2S3 by Materials Project

description: BaSn2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–3.19 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.49 Å) and two longer (2.73 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.70 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sn2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three Sn2+ atoms to form distorted SBa2Sn3 square pyramids that share corners with four equivalent SBa3Sn2 trigonal bipyramids, corners with four equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa3Sn tetrahedra, and edges with two equivalent SBa3Sn2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn2+ atoms. In the fourth S2- site, S2- is bonded to three Ba2+ and one Sn2+ atom to form distorted SBa3Sn tetrahedra that share corners with four equivalent SBa3Sn2 trigonal bipyramids, corners with four equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa2Sn3 square pyramid, and edges with two equivalent SBa3Sn2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Ba2+ and two Sn2+ atoms to form SBa3Sn2 trigonal bipyramids that share corners with two equivalent SBa2Sn3 square pyramids, corners with two equivalent SBa3Sn tetrahedra, corners with two equivalent SBa3Sn2 trigonal bipyramids, corners with three equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa2Sn3 square pyramid, an edgeedge with one SBa3Sn tetrahedra, and edges with three equivalent SBa3Sn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Ba2+ and two Sn2+ atoms to form SBa2Sn2 trigonal pyramids that share corners with two equivalent SBa2Sn3 square pyramids, corners with two equivalent SBa3Sn tetrahedra, corners with three equivalent SBa3Sn2 trigonal bipyramids, and a cornercorner with one SBa2Sn2 trigonal pyramid.
DOI: 10.17188/1201981
title: Materials Data on Rb3Cu2Cl7 by Materials Project

description: Rb3Cu2Cl7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.67 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are eight shorter (3.49 Å) and four longer (3.66 Å) Rb–Cl bond lengths. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with five equivalent CuCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1201982
title: Materials Data on Ba3SiS5 by Materials Project

description: Ba3SiS5 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 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.58 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.
DOI: 10.17188/1201983
title: Materials Data on Te6Cl2O11 by Materials Project

description: Te6O11Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Te6O11Cl2 ribbon oriented in the (0, 1, 0) direction. there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.22 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.22 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.94 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (2.96 Å) and one longer (2.97 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1201984
title: Materials Data on Ba(GeP)2 by Materials Project

description: Ba(GeP)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. There are four shorter (3.44 Å) and four longer (3.53 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. There are four shorter (3.35 Å) and four longer (3.46 Å) Ba–P bond lengths. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Ge–P bond lengths are 2.34 Å. In the second Ge2+ site, Ge2+ is bonded in a bent 120 degrees geometry to two equivalent P3- atoms. Both Ge–P bond lengths are 2.35 Å. P3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ge2+ atoms.
DOI: 10.17188/1201985
title: Materials Data on ScPd by Materials Project

description: PdSc is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.87 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1201986
title: Materials Data on Ba(GeAs)2 by Materials Project

description: Ba(GeAs)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are four shorter (3.54 Å) and four longer (3.61 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are four shorter (3.42 Å) and four longer (3.49 Å) Ba–As bond lengths. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.46 Å. In the second Ge2+ site, Ge2+ is bonded in a bent 120 degrees geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.46 Å. As3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ge2+ atoms.
DOI: 10.17188/1201987
title: Materials Data on Li2Te2O5 by Materials Project

description: Li2Te2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Li2Te2O5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.37 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted corner-sharing OLi3Te trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te4+ atoms.
DOI: 10.17188/1201988
title: Materials Data on RbTiI3 by Materials Project

description: RbTiI3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.98–4.14 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. All Ti–I bond lengths are 2.89 Å. In the second Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Ti–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1201989
title: Materials Data on CS14 by Materials Project

description: CS2(S)12 is Tetraauricupride structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three CS2 clusters and three S clusters. In each CS2 cluster, C4+ is bonded in a linear geometry to two equivalent S+0.29- atoms. Both C–S bond lengths are 1.56 Å. S+0.29- is bonded in a single-bond geometry to one C4+ atom. In each S cluster, there are two inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a water-like geometry to two equivalent S+0.29- atoms. Both S–S bond lengths are 2.07 Å. In the second S+0.29- site, S+0.29- is bonded in a water-like geometry to two equivalent S+0.29- atoms.
DOI: 10.17188/1201990
title: Materials Data on NbCl3O by Materials Project

description: NbOCl3 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two NbOCl3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Nb–O bond lengths are 1.94 Å. There are two shorter (2.30 Å) and two longer (2.59 Å) Nb–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.