cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283789
title: Materials Data on K3Ta2AsSe11 by Materials Project

description: K3Ta2AsSe11 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 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.72 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.04 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.32–4.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.37–2.93 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.37–2.88 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three K1+, one Ta5+, and one As3+ atom. In the third Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to four K1+ and two Ta5+ atoms. In the fourth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fifth Se+1.45- site, Se+1.45- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one As3+ atom. In the sixth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Se+1.45- atom. The Se–Se bond length is 2.41 Å. In the seventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one Se+1.45- atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the ninth Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one K1+, one Ta5+, and one As3+ atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one Se+1.45- atom.
DOI: 10.17188/1283790
title: Materials Data on Yb5Cu11Sn8 by Materials Project

description: Yb5Cu11Sn8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to ten Cu and six Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.00–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.31 Å. In the second Yb site, Yb is bonded in a 3-coordinate geometry to eight Cu and eight Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.07–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.73 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Cu and seven Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.03–3.34 Å. There are a spread of Yb–Sn bond distances ranging from 3.27–3.58 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.65–2.70 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.75 Å. In the third Cu site, Cu is bonded in a distorted body-centered cubic geometry to four Yb and four Sn atoms. There are two shorter (2.56 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Yb, three Cu, and four Sn atoms. There are one shorter (2.47 Å) and two longer (2.60 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.64–2.79 Å. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to three equivalent Yb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.65 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to four Yb, three Cu, and three Sn atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to five Yb and five Cu atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Yb, five Cu, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four Yb, six Cu, and one Sn atom. In the fourth Sn site, Sn is bonded to five Yb, six Cu, and one Sn atom to form distorted face-sharing SnYb5Cu6Sn cuboctahedra. The Sn–Sn bond length is 2.88 Å. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom.
DOI: 10.17188/1283791
title: Materials Data on Yb2Te4O11 by Materials Project

description: Yb2Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.86 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.85 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form corner-sharing TeO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.84–2.03 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form distorted corner-sharing TeO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.84–2.11 Å. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.34 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.34 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Te4+ atom.
DOI: 10.17188/1283793
title: Materials Data on C7SeNF5 by Materials Project

description: C4NSeF2(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twenty-four fluoromethane molecules and six C4NSeF2 ribbons oriented in the (0, 1, 0) direction. In two of the C4NSeF2 ribbons, there are four inequivalent C+1.43+ sites. In the first C+1.43+ site, C+1.43+ is bonded in a 3-coordinate geometry to two C+1.43+ and one Se2- atom. Both C–C bond lengths are 1.40 Å. The C–Se bond length is 1.93 Å. In the second C+1.43+ site, C+1.43+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. In the third C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. N3- is bonded in a single-bond geometry to one C+1.43+ and two equivalent Se2- atoms. There are one shorter (2.93 Å) and one longer (3.47 Å) N–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to two C+1.43+, two equivalent N3-, and two F1- atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Se–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. In four of the C4NSeF2 ribbons, there are four inequivalent C+1.43+ sites. In the first C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C+1.43+ site, C+1.43+ is bonded in a 3-coordinate geometry to two C+1.43+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C+1.43+ site, C+1.43+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. In the fourth C+1.43+ site, C+1.43+ is bonded in a single-bond geometry to one C+1.43+ and one F1- atom. The C–F bond length is 1.35 Å. N3- is bonded in a single-bond geometry to one C+1.43+ and one Se2- atom. The N–Se bond length is 2.94 Å. Se2- is bonded in a 3-coordinate geometry to two C+1.43+ and one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.43+ atom.
DOI: 10.17188/1283794
title: Materials Data on In4Cu9 by Materials Project

description: Cu9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.98 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.73 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six In atoms. There are one shorter (2.60 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.98 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to nine Cu and four equivalent In atoms. There are a spread of Cu–Cu bond distances ranging from 2.63–2.80 Å. All Cu–In bond lengths are 2.89 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and four In atoms. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.61 Å) and one longer (3.24 Å) Cu–In bond lengths. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent In atoms. All Cu–Cu bond lengths are 2.55 Å. All Cu–In bond lengths are 2.79 Å. In the sixth Cu site, Cu is bonded to six Cu and six In atoms to form distorted face-sharing CuIn6Cu6 cuboctahedra. There are three shorter (2.73 Å) and three longer (2.77 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms. In the second In site, In is bonded in a 9-coordinate geometry to ten Cu atoms.
DOI: 10.17188/1283795
title: Materials Data on RbC2N3 by Materials Project

description: RbC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.00–3.35 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Rb1+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms.
DOI: 10.17188/1283796
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two C ribbons oriented in the (0, 0, 1) direction. there are twenty-one inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.47 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.46 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and two longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and two longer (1.44 Å) C–C bond length. In the seventh C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.52–1.60 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and two longer (1.44 Å) C–C bond length. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. Both C–C bond lengths are 1.52 Å. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.47 Å) C–C bond length. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms.
DOI: 10.17188/1283799
title: Materials Data on K5CeCu2(NO2)12 by Materials Project

description: K5Ce(NO2)12(Cu)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one K5Ce(NO2)12 framework. In the K5Ce(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.11–3.31 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.86 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.
DOI: 10.17188/1283803
title: Materials Data on Rh8C20O19 by Materials Project

description: (Rh)2(RhCO)5RhC2O(CO)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-six methanol molecules, four rhodium molecules, two RhC2O clusters, and ten RhCO clusters. In each RhC2O cluster, Rh3+ is bonded in a linear geometry to two C+0.70+ atoms. There is one shorter (1.45 Å) and one longer (1.62 Å) Rh–C bond length. There are two inequivalent C+0.70+ sites. In the first C+0.70+ site, C+0.70+ is bonded in a single-bond geometry to one Rh3+ atom. In the second C+0.70+ site, C+0.70+ is bonded in a linear geometry to one Rh3+ and one O2- atom. The C–O bond length is 0.87 Å. O2- is bonded in a single-bond geometry to one C+0.70+ atom. In each RhCO cluster, Rh3+ is bonded in a distorted single-bond geometry to one C+0.70+ atom. The Rh–C bond length is 1.79 Å. C+0.70+ is bonded in a distorted single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.04 Å. O2- is bonded in a single-bond geometry to one C+0.70+ atom.
DOI: 10.17188/1283805
title: Materials Data on Nb14S5 by Materials Project

description: Nb14S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.69 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the fourth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.51 Å. In the fifth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.48 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.77 Å. In the seventh Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Nb–S bond lengths. In the eighth Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–S bond lengths. In the ninth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.75 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Nb–S bond lengths. In the eleventh Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.70 Å. In the twelfth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.58 Å. In the thirteenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. All Nb–S bond lengths are 2.55 Å. In the fourteenth Nb site, Nb is bonded to five S atoms to form distorted edge-sharing NbS5 trigonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.59 Å. There are five inequivalent S sites. In the first S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the second S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the third S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fourth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms.