cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652465
title: Materials Data on CsPO4 by Materials Project

description: CsPO4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of four CsPO4 sheets oriented in the (0, 1, 0) direction. Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.56 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one P atom.
DOI: 10.17188/1652466
title: Materials Data on EuPPt by Materials Project

description: EuPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of edge and face-sharing EuP6Pt6 cuboctahedra. All Eu–Pt bond lengths are 3.22 Å. All Eu–P bond lengths are 3.22 Å. Pt2- is bonded in a 3-coordinate geometry to six equivalent Eu3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.39 Å. P1- is bonded in a 3-coordinate geometry to six equivalent Eu3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1652467
title: Materials Data on Li4Fe3TeO8 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: 10.17188/1652468
title: Materials Data on LiFe2(BO3)2 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: 10.17188/1652469
title: Materials Data on HfCdO3 by Materials Project

description: CdHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.09 Å) and two longer (2.11 Å) Hf–O bond lengths. Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Hf4+ and three equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OHf2Cd2 tetrahedra.
DOI: 10.17188/1652470
title: Materials Data on V2CuP2O15 by Materials Project

description: V2CuP2O13O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one V2CuP2O13 framework. In the V2CuP2O13 framework, there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.40 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.59–1.93 Å. Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one V and two equivalent Cu atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom.
DOI: 10.17188/1652471
title: Materials Data on CoH10C4(N2O3)2 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: 10.17188/1652472
title: Materials Data on La3(P3Pd10)2 by Materials Project

description: La3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to sixteen Pd atoms to form distorted LaPd16 tetrahedra that share edges with six equivalent LaPd16 tetrahedra and faces with four equivalent LaP6Pd12 cuboctahedra. There are four shorter (2.93 Å) and twelve longer (3.39 Å) La–Pd bond lengths. In the second La site, La is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing LaP6Pd12 cuboctahedra. All La–Pd bond lengths are 3.05 Å. All La–P bond lengths are 3.28 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one La, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.09 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three La, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (3.05 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to one La and eight Pd atoms.
DOI: 10.17188/1652474
title: Materials Data on Mg2U4S2O27 by Materials Project

description: Mg2U4S2O27 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.32 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two equivalent UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. All S–O bond lengths are 1.49 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one U and one S atom. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Mg atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three equivalent U atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one U atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one S atom.
DOI: 10.17188/1652475
title: Materials Data on K2Mn(SO6)2 by Materials Project

description: K4Mn(SO5)4MnO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two MnO4 clusters and one K4Mn(SO5)4 framework. In each MnO4 cluster, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.72 Å. O is bonded in a single-bond geometry to one Mn atom. In the K4Mn(SO5)4 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.69 Å) and two longer (2.73 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.73 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to one K and one Mn atom. In the third O site, O is bonded in a distorted linear geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one S atom.
DOI: 10.17188/1652476
title: Materials Data on Li4V(BO3)2 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: 10.17188/1652477
title: Materials Data on V(SiO3)2 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: 10.17188/1652478
title: Materials Data on Ca2Al2(SiO4)3 by Materials Project

description: Ca2Al2(SiO4)3 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.79 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1652480
title: Materials Data on Cs2HgBiCl6 by Materials Project

description: Cs2HgBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 3.98 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.90 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.73 Å. Cl1- is bonded to four equivalent Cs1+, one Hg1+, and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4HgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1652481
title: Materials Data on LiNiP2O7 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: 10.17188/1652482
title: Materials Data on CuTePb3CO10 by Materials Project

description: CuPb3CTeO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.61 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.05 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Pb+2.67+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb+2.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb+2.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+2.67+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.67+ and one C4+ atom.
DOI: 10.17188/1652483
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.50–2.92 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. All Al–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1652484
title: Materials Data on SrMgNi(PO4)2 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: 10.17188/1652485
title: Materials Data on V2CoO6 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: 10.17188/1652487
title: Materials Data on LiMnP3HO10 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: 10.17188/1652488
title: Materials Data on Li3TiF6 by Materials Project

description: Li3TiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All Li–F bond lengths are 2.77 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.96 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.96 Å. F1- is bonded in a linear geometry to five Li1+ and one Ti3+ atom.
DOI: 10.17188/1652489
title: Materials Data on Nd(CO3)3 by Materials Project

description: Nd(CO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Nd(CO3)3 clusters. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.75 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. In the third O site, O is bonded in a single-bond geometry to one Nd atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one C atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Nd and one C atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom.
DOI: 10.17188/1652490
title: Materials Data on Li32Mn3Cr13O48 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: 10.17188/1652491
title: Materials Data on AlCuSnS4 by Materials Project

description: CuAlSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent AlS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) Al–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent AlS6 octahedra. All Sn–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one Al3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, two equivalent Al3+, and one Sn4+ atom.
DOI: 10.17188/1652493
title: Materials Data on LiDy2(OF)2 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