cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740112
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.61–3.78 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.77 Å. In the second Ca site, Ca is bonded to seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are two shorter (3.61 Å) and two longer (3.76 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.61 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. Both Ca–Ca bond lengths are 3.61 Å. There are a spread of Ca–Mg bond distances ranging from 3.26–3.70 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.44 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Ca and four Mg atoms. Both Mg–Mg bond lengths are 3.44 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Ca and two equivalent Mg atoms.
DOI: 10.17188/1740113
title: Materials Data on BaYbFe4O7 by Materials Project

description: BaYbFe4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent YbO6 octahedra. All Ba–O bond lengths are 3.23 Å. Yb2+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Yb–O bond lengths are 2.30 Å. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.93 Å) and one longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1740114
title: Materials Data on Cs2Zr(WO4)3 by Materials Project

description: Cs2Zr(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Zr–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms.
DOI: 10.17188/1740115
title: Materials Data on UBiO5 by Materials Project

description: UBiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with four equivalent BiO6 pentagonal pyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of U–O bond distances ranging from 1.86–2.52 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent U5+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U5+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U5+ and one Bi5+ atom.
DOI: 10.17188/1740116
title: Materials Data on TaNb2W by Materials Project

description: TaNb2W crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNb2W ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Nb atoms. Both Ta–Nb bond lengths are 2.40 Å. Nb is bonded in a linear geometry to one Ta and one W atom. The Nb–W bond length is 2.29 Å. W is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1740118
title: Materials Data on Ti2O 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: 10.17188/1740119
title: Materials Data on Mg2Ni by Materials Project

description: Mg2Ni is Khatyrkite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ni atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ni atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Mg–Ni bond lengths. Ni is bonded in a 10-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1740121
title: Materials Data on TlWO3 by Materials Project

description: WTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W5+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.04 Å. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Tl–O bond lengths are 2.88 Å. O2- is bonded in a distorted linear geometry to two equivalent W5+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1740124
title: Materials Data on TaTe4Cl4O by Materials Project

description: TaTeOCl4(Te)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four telloy molecules and two TaTeOCl4 clusters. In each TaTeOCl4 cluster, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.89 Å) and one longer (1.93 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.36–2.54 Å. In the second Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.90 Å) and one longer (1.94 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.35–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1740125
title: Materials Data on CrO3 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: 10.17188/1740126
title: Materials Data on Al(CuO2)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: 10.17188/1740128
title: Materials Data on Pr(Cd10Ni)2 by Materials Project

description: Pr(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Ni cuboctahedra, and faces with six equivalent CdPrCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Pr, one Ni, and ten Cd atoms to form distorted CdPrCd10Ni cuboctahedra that share corners with fifteen equivalent CdPrCd10Ni cuboctahedra, edges with two equivalent CdPrCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pr and twelve equivalent Cd atoms.
DOI: 10.17188/1740129
title: Materials Data on V3(O2F)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: 10.17188/1740130
title: Materials Data on Li2TiMn2NiO8 by Materials Project

description: Li2TiMn2NiO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NiO6 octahedra, and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.96 Å) and two longer (2.01 Å) Ti–O bond length. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLiTiMn2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn3+, and one Ni4+ atom.
DOI: 10.17188/1740131
title: Materials Data on Sc2InPd2 by Materials Project

description: Sc2Pd2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.89 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.24 Å. Pd is bonded in a 6-coordinate geometry to six Sc and two equivalent In atoms. Both Pd–In bond lengths are 2.97 Å. In is bonded in a 12-coordinate geometry to eight Sc and four equivalent Pd atoms.
DOI: 10.17188/1740134
title: Materials Data on Ta2FeRe by Materials Project

description: Ta2ReFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Fe atom. The Ta–Re bond length is 2.34 Å. The Ta–Fe bond length is 2.27 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1740135
title: Materials Data on Pb3(NO4)2 by Materials Project

description: Pb3(NO4)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb3(NO4)2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Pb–O bond lengths are 2.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.41 Å) and two longer (2.42 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.19 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1740136
title: Materials Data on LiRu2N3 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: 10.17188/1740137
title: Materials Data on PrEr3 by Materials Project

description: Er3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen equivalent ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.53–3.67 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve equivalent ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. Pr is bonded to twelve Er atoms to form PrEr12 cuboctahedra that share corners with six equivalent PrEr12 cuboctahedra, corners with twelve ErPr4Er8 cuboctahedra, edges with eighteen ErPr4Er8 cuboctahedra, faces with eight equivalent PrEr12 cuboctahedra, and faces with twelve ErPr4Er8 cuboctahedra.
DOI: 10.17188/1740138
title: Materials Data on Li3SiNiO5 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: 10.17188/1740139
title: Materials Data on Li4Fe7(PO4)6 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: 10.17188/1740140
title: Materials Data on K2LiTbCl6 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: 10.17188/1740141
title: Materials Data on CdP14Pb by Materials Project

description: CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a trigonal pyramidal geometry to four P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.61–2.72 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.81–3.03 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.21–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. Both P–P bond lengths are 2.19 Å. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.23 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.
DOI: 10.17188/1740142
title: Materials Data on Ba4ZrN4 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