cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283155
title: Materials Data on K9(NbAs3)2 by Materials Project

description: K9(NbAs3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.56 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.27–3.73 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.27–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.67 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to one K1+ and three As3- atoms. The K–K bond length is 3.46 Å. There are a spread of K–As bond distances ranging from 3.29–3.44 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.37–3.74 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.23–3.69 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.25–3.76 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and five As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.74 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.52–2.58 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.60 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to six K1+ and two Nb+4.50+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb+4.50+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb+4.50+ atom. In the fourth As3- site, As3- is bonded in a 2-coordinate geometry to six K1+ and two Nb+4.50+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb+4.50+ atom. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb+4.50+ atom.
DOI: 10.17188/1283156
title: Materials Data on Li2UCl6 by Materials Project

description: Li2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six UCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–Cl bond distances ranging from 2.60–2.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All U–Cl bond lengths are 2.64 Å. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.
DOI: 10.17188/1283157
title: Materials Data on Cr5AgS8 by Materials Project

description: Cr5AgS8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.43–2.45 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.32–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.67 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 square pyramids that share corners with two equivalent SCr5 square pyramids, edges with three equivalent SCr5 square pyramids, and edges with two equivalent SCr3Ag trigonal pyramids. In the third S2- site, S2- is bonded to three Cr3+ and one Ag1+ atom to form distorted SCr3Ag trigonal pyramids that share a cornercorner with one SCr3Ag trigonal pyramid, edges with two SCr5 square pyramids, and an edgeedge with one SCr3Ag trigonal pyramid. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 square pyramids that share corners with two equivalent SCr5 square pyramids, edges with three equivalent SCr5 square pyramids, and edges with two equivalent SCr3Ag trigonal pyramids.
DOI: 10.17188/1283159
title: Materials Data on Yb(CeS2)2 by Materials Project

description: Yb(CeS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.06 Å) Yb–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.06 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1283161
title: Materials Data on InCuSe2 by Materials Project

description: CuInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.83 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1283164
title: Materials Data on KBiF4 by Materials Project

description: KBiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.51–2.71 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.27–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ atoms to form corner-sharing FK4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK3Bi tetrahedra.
DOI: 10.17188/1283165
title: Materials Data on NaHo2F7 by Materials Project

description: NaHo2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.85 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ho–F bond distances ranging from 2.13–2.41 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ho–F bond distances ranging from 2.08–2.44 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Ho3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ho3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Ho3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ atoms. In the seventh F1- site, F1- is bonded to three equivalent Na1+ and one Ho3+ atom to form distorted corner-sharing FNa3Ho tetrahedra.
DOI: 10.17188/1283167
title: Materials Data on Ag8GeTe6 by Materials Project

description: Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.24 Å. There are a spread of Ag–Te bond distances ranging from 2.83–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.82–3.07 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.82–3.12 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.74–3.22 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.88–3.25 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.84–2.98 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.85–2.99 Å. Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.54–2.67 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to one Ag1+ and one Ge4+ atom.
DOI: 10.17188/1283168
title: Materials Data on Ti7Ni3N10 by Materials Project

description: Ti7Ni3N10 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one NiN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.09–2.15 Å. In the second Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent NiN6 pentagonal pyramids. There are four shorter (2.12 Å) and two longer (2.17 Å) Ti–N bond lengths. In the third Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.14 Å. In the fourth Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, and edges with four equivalent TiN6 pentagonal pyramids. There are four shorter (2.14 Å) and two longer (2.18 Å) Ti–N bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (1.99 Å) and two longer (2.54 Å) Ni–N bond lengths. In the second Ni2+ site, Ni2+ is bonded to six N3- atoms to form distorted NiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ni–N bond distances ranging from 2.03–2.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ti+3.43+ and two equivalent Ni2+ atoms. In the second N3- site, N3- is bonded to four Ti+3.43+ and two Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing NTi4Ni2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.43+ and one Ni2+ atom.
DOI: 10.17188/1283169
title: Materials Data on K7Th6F31 by Materials Project

description: K7Th6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three hydrofluoric acid molecules and one K7Th6F30 framework. In the K7Th6F30 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.83 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. All K–F bond lengths are 2.79 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.26–2.42 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.45 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the fifth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the ninth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form distorted FK3Th tetrahedra that share corners with ten FK2Th2 tetrahedra and edges with five FK3Th tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms.