cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282542
title: Materials Data on CuSi2P3 by Materials Project

description: CuSi2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two copper molecules and two Cu(Si2P3)2 sheets oriented in the (1, 0, 0) direction. In each Cu(Si2P3)2 sheet, Cu1+ is bonded in a trigonal planar geometry to three P+2.33+ atoms. All Cu–P bond lengths are 2.16 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted trigonal non-coplanar geometry to three P+2.33+ atoms. There are one shorter (2.19 Å) and two longer (2.23 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.35 Å. In the third Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.29 Å. In the fourth Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.33 Å. There are six inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent Cu1+ and two Si4- atoms to form corner-sharing PCu2Si2 trigonal pyramids. In the fourth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the fifth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the sixth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.
DOI: 10.17188/1282544
title: Materials Data on KPb2Cl5 by Materials Project

description: KPb2Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.45 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.74–3.58 Å. In the second Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.90–3.12 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and three Pb2+ atoms to form distorted ClK2Pb3 square pyramids that share corners with thirteen ClK2Pb2 trigonal pyramids, edges with two equivalent ClK2Pb3 square pyramids, and edges with three ClK2Pb2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two Pb2+ atoms to form distorted ClK2Pb2 trigonal pyramids that share corners with five equivalent ClK2Pb3 square pyramids, corners with six ClK2Pb2 trigonal pyramids, an edgeedge with one ClK2Pb3 square pyramid, and edges with three ClKPb3 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to one K1+ and three Pb2+ atoms to form distorted ClKPb3 trigonal pyramids that share corners with four equivalent ClK2Pb3 square pyramids, corners with seven ClK2Pb2 trigonal pyramids, an edgeedge with one ClK2Pb3 square pyramid, and edges with three ClK2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded to one K1+ and three Pb2+ atoms to form distorted ClKPb3 trigonal pyramids that share corners with four equivalent ClK2Pb3 square pyramids, corners with nine ClK2Pb2 trigonal pyramids, an edgeedge with one ClK2Pb3 square pyramid, and edges with two ClK2Pb2 trigonal pyramids. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three Pb2+ atoms.
DOI: 10.17188/1282545
title: Materials Data on La2Zr2O7 by Materials Project

description: La2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are four shorter (2.40 Å) and two longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.63 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with five OLa3Zr tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OLa3Zr tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form OLa2Zr2 tetrahedra that share corners with fourteen OLa3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one La3+ and three Zr4+ atoms to form OLaZr3 tetrahedra that share corners with fourteen OLa2Zr2 tetrahedra and edges with six OLa3Zr tetrahedra.
DOI: 10.17188/1282546
title: Materials Data on ZrW2 by Materials Project

description: ZrW2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent W atoms. All Zr–W bond lengths are 3.18 Å. W is bonded to six equivalent Zr and six equivalent W atoms to form a mixture of corner, edge, and face-sharing WZr6W6 cuboctahedra. All W–W bond lengths are 2.71 Å.
DOI: 10.17188/1282550
title: Materials Data on CsHgCl3 by Materials Project

description: CsHgCl3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to eight Cl1- atoms. There are four shorter (3.26 Å) and four longer (4.02 Å) Cs–Cl bond lengths. Hg2+ is bonded to five Cl1- atoms to form corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.39–3.06 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Hg2+ atom to form a mixture of corner and edge-sharing ClCs4Hg square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1282551
title: Materials Data on CsPF6 by Materials Project

description: CsPF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share edges with six equivalent CsF12 cuboctahedra and edges with six equivalent PF6 octahedra. All Cs–F bond lengths are 3.30 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent CsF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1282552
title: Materials Data on Ho2Zr8O19 by Materials Project

description: Ho2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.10–2.32 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OHo2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHo2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form OHo2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five OHo2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1282553
title: Materials Data on Na(Ce2Se3)4 by Materials Project

description: Na(Ce2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na is bonded to eight Se atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.03 Å) and four longer (3.27 Å) Na–Se bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.98–3.22 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.98–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.01–3.20 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the second Se site, Se is bonded to one Na and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the third Se site, Se is bonded to one Na and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1282554
title: Materials Data on Yb6U3O17 by Materials Project

description: U3Yb6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.07–2.43 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.34 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.46 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.39 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form a mixture of edge and corner-sharing OYb3U tetrahedra. In the second O2- site, O2- is bonded to two U+5.33+ and two Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb2U2 tetrahedra. In the third O2- site, O2- is bonded to two U+5.33+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OYb2U2 tetrahedra. In the fourth O2- site, O2- is bonded to two U+5.33+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OYb2U2 tetrahedra. In the fifth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form OYb3U tetrahedra that share corners with fourteen OYb3U tetrahedra and edges with six OYb2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb3U tetrahedra. In the seventh O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form distorted OYb3U tetrahedra that share corners with fifteen OYb2U2 tetrahedra and edges with five OYb3U tetrahedra. In the ninth O2- site, O2- is bonded to two U+5.33+ and two Yb3+ atoms to form OYb2U2 tetrahedra that share corners with fifteen OYb2U2 tetrahedra and edges with six OYb3U tetrahedra.
DOI: 10.17188/1282556
title: Materials Data on CsPbCl3 by Materials Project

description: CsPbCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are three shorter (3.77 Å) and six longer (4.08 Å) Cs–Cl bond lengths. Pb2+ is bonded to six equivalent Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Pb–Cl bond lengths are 2.88 Å. Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282557
title: Materials Data on SbRhO4 by Materials Project

description: RhSbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Rh–O bond lengths are 2.05 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.01 Å) and four longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rh3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Rh3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1282558
title: Materials Data on K(OsO3)2 by Materials Project

description: KOs2O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.99 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with twelve OsO6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are three shorter (3.14 Å) and three longer (3.17 Å) K–O bond lengths. There are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Os–O bond distances ranging from 1.92–1.94 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. All Os–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.
DOI: 10.17188/1282560
title: Materials Data on Sm2EuS4 by Materials Project

description: EuSm2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.91 Å) and four longer (3.09 Å) Eu–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent EuS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent EuS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.84–3.06 Å. S2- is bonded to two equivalent Eu2+ and four equivalent Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm4Eu2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1282561
title: Materials Data on Eu2Zr2O7 by Materials Project

description: Eu2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing EuO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are two shorter (2.30 Å) and four longer (2.35 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.25–2.37 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.47 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OEu3Zr tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OEu3Zr tetrahedra and edges with six OEu2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Zr4+ atoms to form OEu2Zr2 tetrahedra that share corners with fourteen OEu3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to one Eu3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OEuZr3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OEu2Zr2 tetrahedra.