cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277187
title: Materials Data on Al4Cu9 by Materials Project

description: Al4Cu9 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 12-coordinate geometry to six Cu and six Al atoms. There are three shorter (2.51 Å) and three longer (2.64 Å) Cu–Cu bond lengths. There are three shorter (2.59 Å) and three longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.61 Å. All Cu–Al bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a distorted trigonal planar geometry to nine Cu and three equivalent Al atoms. There are three shorter (2.57 Å) and three longer (2.66 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Al atoms. There are one shorter (2.51 Å) and four longer (2.79 Å) Cu–Cu bond lengths. There are four shorter (2.53 Å) and two longer (2.81 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.73 Å. All Cu–Al bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Cu and five Al atoms. There are a spread of Cu–Al bond distances ranging from 2.53–2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Al site, Al is bonded in a 11-coordinate geometry to eleven Cu atoms.
DOI: 10.17188/1277188
title: Materials Data on Nd6Fe13Si by Materials Project

description: Nd6Fe13Si is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.30 Å. Both Nd–Si bond lengths are 3.30 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.25 Å. The Nd–Si bond length is 3.24 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the fourth Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. Si is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1277189
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.85–3.01 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.90 Å) and six longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.98 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1277190
title: Materials Data on Yb(CuSi)2 by Materials Project

description: YbCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.08 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1277191
title: Materials Data on La(SiRh)2 by Materials Project

description: LaRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.21 Å. Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.64 Å.
DOI: 10.17188/1277192
title: Materials Data on SrCu2O3 by Materials Project

description: SrCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1277193
title: Materials Data on PrB2Ru3 by Materials Project

description: PrRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve equivalent Ru, and six equivalent B atoms. Both Pr–Pr bond lengths are 3.05 Å. All Pr–Ru bond lengths are 3.18 Å. All Pr–B bond lengths are 3.23 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ru atoms.
DOI: 10.17188/1277194
title: Materials Data on NiS by Materials Project

description: NiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–S bond lengths are 2.37 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.
DOI: 10.17188/1277195
title: Materials Data on CeB2Ru3 by Materials Project

description: CeRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, twelve equivalent Ru, and six equivalent B atoms. Both Ce–Ce bond lengths are 3.01 Å. All Ce–Ru bond lengths are 3.16 Å. All Ce–B bond lengths are 3.20 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ru atoms.
DOI: 10.17188/1277196
title: Materials Data on NaAsS2 by Materials Project

description: NaAsS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Na–S bond distances ranging from 2.86–3.08 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Na1+ and two equivalent As3+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SNa4As square pyramids.
DOI: 10.17188/1277197
title: Materials Data on MnSbAu by Materials Project

description: AuMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Au1+ and six equivalent Sb3- atoms to form a mixture of distorted face and corner-sharing MnSb6Au4 tetrahedra. All Mn–Au bond lengths are 2.80 Å. All Mn–Sb bond lengths are 3.23 Å. Au1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Sb3- atoms. All Au–Sb bond lengths are 2.80 Å. Sb3- is bonded in a 4-coordinate geometry to six equivalent Mn2+ and four equivalent Au1+ atoms.
DOI: 10.17188/1277198
title: Materials Data on Th(CuSi)2 by Materials Project

description: Th(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Si4- atoms to form ThSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent ThSi8 hexagonal bipyramids. All Th–Si bond lengths are 3.14 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent ThSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent ThSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Th4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1277199
title: Materials Data on Cd2Os2O7 by Materials Project

description: Cd2Os2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Os–O bond lengths are 1.95 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent OsO6 octahedra. There are two shorter (2.23 Å) and six longer (2.62 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os5+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1277200
title: Materials Data on CeMnNi4 by Materials Project

description: CeNi4Mn is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Mn and twelve equivalent Ni atoms. All Ce–Mn bond lengths are 3.00 Å. All Ce–Ni bond lengths are 2.88 Å. Mn is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Ni atoms. All Mn–Ni bond lengths are 2.87 Å. Ni is bonded to three equivalent Ce, three equivalent Mn, and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiCe3Mn3Ni6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.48 Å) Ni–Ni bond lengths.
DOI: 10.17188/1277201
title: Materials Data on NaSbF6 by Materials Project

description: NaSbF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a linear geometry to one Na1+ and one Sb5+ atom.
DOI: 10.17188/1277202
title: Materials Data on Ca3UO6 by Materials Project

description: Ca3UO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are two shorter (2.07 Å) and four longer (2.11 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one U6+ atom to form a mixture of distorted corner and edge-sharing OCa3U tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one U6+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one U6+ atom to form a mixture of distorted corner and edge-sharing OCa3U trigonal pyramids.
DOI: 10.17188/1277203
title: Materials Data on NaMgAs by Materials Project

description: NaMgAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are one shorter (3.00 Å) and four longer (3.31 Å) Na–As bond lengths. Mg2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. All Mg–As bond lengths are 2.71 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1277204
title: Materials Data on Tb3Ga5O12 by Materials Project

description: Tb3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ga3+ atoms.
DOI: 10.17188/1277205
title: Materials Data on Cd2SnO4 by Materials Project

description: Cd2SnO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.47 Å. Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.14 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form distorted OCd2Sn2 trigonal pyramids that share corners with eight equivalent OCd4Sn trigonal bipyramids, corners with four equivalent OCd2Sn2 trigonal pyramids, edges with two equivalent OCd4Sn trigonal bipyramids, and edges with two equivalent OCd2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded to four equivalent Cd2+ and one Sn4+ atom to form distorted OCd4Sn trigonal bipyramids that share corners with five equivalent OCd4Sn trigonal bipyramids, corners with eight equivalent OCd2Sn2 trigonal pyramids, edges with four equivalent OCd4Sn trigonal bipyramids, and edges with two equivalent OCd2Sn2 trigonal pyramids.
DOI: 10.17188/1277206
title: Materials Data on TiCoSb by Materials Project

description: CoTiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded in a 10-coordinate geometry to four equivalent Co1+ and six equivalent Sb3- atoms. All Ti–Co bond lengths are 2.55 Å. All Ti–Sb bond lengths are 2.95 Å. Co1+ is bonded in a distorted body-centered cubic geometry to four equivalent Ti2+ and four equivalent Sb3- atoms. All Co–Sb bond lengths are 2.55 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1277207
title: Materials Data on Ba(CuS)2 by Materials Project

description: BaCu2S2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.39–2.47 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.
DOI: 10.17188/1277208
title: Materials Data on YBPt2 by Materials Project

description: YPt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Y3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of distorted edge, face, and corner-sharing YB4Pt8 cuboctahedra. There are four shorter (3.03 Å) and four longer (3.12 Å) Y–Pt bond lengths. All Y–B bond lengths are 2.99 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent Y3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.10 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Pt atoms.
DOI: 10.17188/1277209
title: Materials Data on CsPd2F5 by Materials Project

description: CsPd2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.37 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. In the second Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Pd2+ atoms.