cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283462
title: Materials Data on Ti8Se3 by Materials Project

description: Ti8Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.71 Å. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.63 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.67 Å. In the sixth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the seventh Ti site, Ti is bonded to four Se atoms to form distorted corner-sharing TiSe4 trigonal pyramids. There are a spread of Ti–Se bond distances ranging from 2.62–2.69 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the ninth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.62 Å. In the tenth Ti site, Ti is bonded in a linear geometry to two Se atoms. Both Ti–Se bond lengths are 2.64 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.64–2.93 Å. In the twelfth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the fourteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the fifteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. All Ti–Se bond lengths are 2.64 Å. In the sixteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.64 Å) Ti–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids.
DOI: 10.17188/1283464
title: Materials Data on PCN2Cl3 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: 10.17188/1283465
title: Materials Data on TiSi4(NCl7)2 by Materials Project

description: TiSi4(NCl7)2 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four TiSi4(NCl7)2 clusters. Ti4+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ti–N bond lengths. There are one shorter (2.19 Å) and one longer (2.20 Å) Ti–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. There are two shorter (2.04 Å) and one longer (2.08 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.72 Å. There are two shorter (2.04 Å) and one longer (2.07 Å) Si–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two Si4+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1283466
title: Materials Data on KGaO2 by Materials Project

description: KGaO2 crystallizes in the orthorhombic Pbca 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.83 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1283468
title: Materials Data on CsP4N7 by Materials Project

description: CsP4N7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Cs–N bond distances ranging from 3.05–3.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.75 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.75 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms.
DOI: 10.17188/1283469
title: Materials Data on Cs4Ru2Cl10O by Materials Project

description: Cs4Ru2OCl10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.68 Å. Ru4+ is bonded to one O2- and five Cl1- atoms to form distorted corner-sharing RuCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.81 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.40 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom.
DOI: 10.17188/1283470
title: Materials Data on Ba3In4(CuO4)3 by Materials Project

description: Ba3In4Cu3O12 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent InO6 octahedra. There are eight shorter (3.13 Å) and four longer (3.32 Å) Ba–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Cu2+, and two equivalent In3+ atoms.
DOI: 10.17188/1283471
title: Materials Data on Ce3Br6N by Materials Project

description: Ce3NBr6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and six Br1- atoms. The Ce–N bond length is 2.33 Å. There are a spread of Ce–Br bond distances ranging from 2.95–3.28 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and seven Br1- atoms. The Ce–N bond length is 2.28 Å. There are a spread of Ce–Br bond distances ranging from 2.95–3.33 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 2.93–3.37 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent BrCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one BrCe4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms. In the fourth Br1- site, Br1- is bonded to four Ce3+ atoms to form distorted BrCe4 tetrahedra that share corners with three equivalent NCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one BrCe4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.
DOI: 10.17188/1283472
title: Materials Data on NbP2S2Cl5 by Materials Project

description: NbCl5(PS1)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 2,4,7,8-tetrathia-1,3,5,6-tetraphosphatricyclo[3.2.1.0^{3,6}]octane molecules and eight niobium(v) chloride molecules.
DOI: 10.17188/1283473
title: Materials Data on Bi(Mo2Cl5)3 by Materials Project

description: Bi(Mo2Cl5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.49 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.49 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.19 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Mo2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo2+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.
DOI: 10.17188/1283474
title: Materials Data on CuW3Br7 by Materials Project

description: W3CuBr7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are two shorter (2.65 Å) and three longer (2.66 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.68 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.66 Å) W–Br bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.37–3.38 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to one W2+ and one Cu1+ atom.
DOI: 10.17188/1283476
title: Materials Data on Re3(SeCl)7 by Materials Project

description: Re3(SeCl)7 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four Re3(SeCl)7 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.62 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.48–2.61 Å. There are one shorter (2.42 Å) and one longer (2.45 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re7+ and one Cl1- atom. The Se–Cl bond length is 2.83 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The Se–Cl bond length is 2.69 Å. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Re7+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re7+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1283477
title: Materials Data on Sm by Materials Project

description: Sm is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Sm atoms to form a mixture of face, edge, and corner-sharing SmSm12 cuboctahedra. There are six shorter (3.62 Å) and six longer (3.68 Å) Sm–Sm bond lengths.
DOI: 10.17188/1283478
title: Materials Data on KLiSO4 by Materials Project

description: LiKSO4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.96 Å) Li–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one S6+ atom.