cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284030
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.61 Å. In the second Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.60–2.30 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.61 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ta–O bond distances ranging from 1.43–2.14 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.56–2.62 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.55–2.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. The O–O bond length is 1.61 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.07 Å) O–O bond length. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms.
DOI: 10.17188/1284031
title: Materials Data on Cu18S11 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1284032
title: Materials Data on V2N (SG:162) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1284033
title: Materials Data on K2O by Materials Project

description: K2O is beta Vanadium nitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are one shorter (2.66 Å) and two longer (2.70 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.70 Å. O2- is bonded to six K1+ atoms to form a mixture of distorted corner and edge-sharing OK6 pentagonal pyramids.
DOI: 10.17188/1284035
title: Materials Data on Sm2Te3 by Materials Project

description: Sm2Te3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing SmTe8 hexagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.17–3.38 Å. In the second Sm3+ site, Sm3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing SmTe8 hexagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.18–3.42 Å. In the third Sm3+ site, Sm3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing SmTe8 hexagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.14–3.44 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Sm3+ atoms to form a mixture of distorted face, edge, and corner-sharing TeSm5 square pyramids. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the third Te2- site, Te2- is bonded to five Sm3+ atoms to form a mixture of distorted face, edge, and corner-sharing TeSm5 square pyramids.
DOI: 10.17188/1284036
title: Materials Data on H16PtC4(NCl3)2 by Materials Project

description: PtCl6((CH3)2NH2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and two PtCl6 clusters. In each PtCl6 cluster, Pt2- is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.36 Å) and two longer (2.37 Å) Pt–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1284038
title: Materials Data on Np2Se3 by Materials Project

description: Np2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Np3+ sites. In the first Np3+ site, Np3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NpSe8 hexagonal bipyramids. There are a spread of Np–Se bond distances ranging from 2.90–3.12 Å. In the second Np3+ site, Np3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NpSe8 hexagonal bipyramids. There are a spread of Np–Se bond distances ranging from 2.91–3.07 Å. In the third Np3+ site, Np3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NpSe8 hexagonal bipyramids. There are a spread of Np–Se bond distances ranging from 2.93–3.12 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Np3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNp5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Np3+ atoms. In the third Se2- site, Se2- is bonded to five Np3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNp5 square pyramids.
DOI: 10.17188/1284040
title: Materials Data on U5O11 by Materials Project

description: U5O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent U+4.40+ sites. In the first U+4.40+ site, U+4.40+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.72 Å. In the second U+4.40+ site, U+4.40+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.54 Å. In the third U+4.40+ site, U+4.40+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.20–2.51 Å. In the fourth U+4.40+ site, U+4.40+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.54 Å. In the fifth U+4.40+ site, U+4.40+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.72 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four U+4.40+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms. In the third O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms. In the sixth O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four U+4.40+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four U+4.40+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms.
DOI: 10.17188/1284043
title: Materials Data on In2S3 (SG:8) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1284044
title: Materials Data on Ca2F by Materials Project

description: Ca2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Ca2F sheets oriented in the (1, 0, 0) direction. In two of the Ca2F sheets, there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a trigonal non-coplanar geometry to three F atoms. All Ca–F bond lengths are 2.36 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.41 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.36 Å. In the fifth Ca site, Ca is bonded in a single-bond geometry to one F atom. The Ca–F bond length is 2.36 Å. In the sixth Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the third F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In two of the Ca2F sheets, there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two F atoms. Both Ca–F bond lengths are 2.36 Å. In the second Ca site, Ca is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. In the fourth Ca site, Ca is bonded in a bent 120 degrees geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form corner-sharing FCa4 tetrahedra.
DOI: 10.17188/1284046
title: Materials Data on Tl2O3 by Materials Project

description: Tl2O3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are three shorter (2.21 Å) and three longer (2.55 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.19–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form edge-sharing OTl6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four equivalent Tl3+ atoms.
DOI: 10.17188/1284047
title: Materials Data on TaO10 by Materials Project

description: (TaO3)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two oxygen molecules; one trioxidane molecule; and one TaO3 sheet oriented in the (0, 0, 1) direction. In the TaO3 sheet, Ta is bonded to five O atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.79–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms.
DOI: 10.17188/1284048
title: Materials Data on Sm5Se9 by Materials Project

description: Sm5Se9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sm+2.40+ sites. In the first Sm+2.40+ site, Sm+2.40+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.17 Å. In the second Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.18 Å. In the third Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.19 Å. In the fourth Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.12 Å. In the fifth Sm+2.40+ site, Sm+2.40+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.16 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sm+2.40+ and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Sm+2.40+ atoms. In the third Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the fourth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the fifth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sm+2.40+ and one Se+1.33- atom. The Se–Se bond length is 2.53 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Sm+2.40+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to five Sm+2.40+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids. In the ninth Se+1.33- site, Se+1.33- is bonded to five Sm+2.40+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids.
DOI: 10.17188/1284049
title: Materials Data on Fe3Se4 by Materials Project

description: Fe3Se4 crystallizes in the triclinic P-1 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 in a 4-coordinate geometry to four Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.59 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.32 Å) and two longer (2.41 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Fe+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted linear geometry to two Fe+2.67+ atoms.
DOI: 10.17188/1284053
title: Materials Data on BaYbAl2SiN5O2 by Materials Project

description: BaYbAl2SiN5O2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to six N+2.20- and two O2- atoms. There are a spread of Ba–N bond distances ranging from 2.57–3.02 Å. There are one shorter (2.71 Å) and one longer (2.86 Å) Ba–O bond lengths. Yb3+ is bonded in a 5-coordinate geometry to three N+2.20- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.38–2.66 Å. There are one shorter (2.34 Å) and one longer (2.47 Å) Yb–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with two equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–2.04 Å. The Al–O bond length is 1.89 Å. In the second Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form distorted AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with three equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–2.20 Å. The Al–O bond length is 1.86 Å. Si4+ is bonded to three N+2.20- and one O2- atom to form distorted SiN3O tetrahedra that share corners with five AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–2.06 Å. The Si–O bond length is 1.72 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded to two Al3+, one Si4+, and one N+2.20- atom to form distorted corner-sharing NAl2SiN trigonal pyramids. The N–N bond length is 1.41 Å. In the second N+2.20- site, N+2.20- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the third N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the fourth N+2.20- site, N+2.20- is bonded to one Ba2+, two equivalent Yb3+, and two Al3+ atoms to form distorted NBaYb2Al2 trigonal bipyramids that share corners with two equivalent NBaYb2Al2 trigonal bipyramids and corners with two equivalent NAl2SiN trigonal pyramids. In the fifth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one Ba2+, one N+2.20-, and one O2- atom. The N–O bond length is 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one N+2.20- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1284054
title: Materials Data on Sc2S3 by Materials Project

description: Sc2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.56–2.66 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–S bond distances ranging from 2.57–2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.
DOI: 10.17188/1284056
title: Materials Data on Nb11S12 by Materials Project

description: (Nb)3(Nb2S3)4 crystallizes in the trigonal R3c space group. The structure is two-dimensional and consists of six Nb sheets oriented in the (0, 0, 1) direction and six Nb2S3 sheets oriented in the (0, 0, 1) direction. In each Nb sheet, there are two inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a hexagonal planar geometry to six equivalent Nb+2.18+ atoms. All Nb–Nb bond lengths are 2.36 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a hexagonal planar geometry to six Nb+2.18+ atoms. All Nb–Nb bond lengths are 2.36 Å. In each Nb2S3 sheet, there are four inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nb–S bond distances ranging from 2.19–2.45 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a 9-coordinate geometry to three S2- atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nb–S bond distances ranging from 2.20–2.44 Å. In the fourth Nb+2.18+ site, Nb+2.18+ is bonded in a 9-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.40 Å) and one longer (2.43 Å) Nb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 10-coordinate geometry to three equivalent Nb+2.18+ and seven S2- atoms. There are a spread of S–S bond distances ranging from 2.08–2.40 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to three Nb+2.18+ and five S2- atoms. There are a spread of S–S bond distances ranging from 2.03–2.10 Å. In the third S2- site, S2- is bonded in a 10-coordinate geometry to three equivalent Nb+2.18+ and seven S2- atoms. There are a spread of S–S bond distances ranging from 2.30–2.40 Å. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to three Nb+2.18+ and five S2- atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) S–S bond lengths. In the fifth S2- site, S2- is bonded in a 10-coordinate geometry to three equivalent Nb+2.18+ and seven S2- atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) S–Nb bond lengths. There are a spread of S–S bond distances ranging from 2.10–2.40 Å. In the sixth S2- site, S2- is bonded in a 10-coordinate geometry to three equivalent Nb+2.18+ and seven S2- atoms. The S–S bond length is 2.10 Å.