cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683903
title: Materials Data on V4CrNiO12 by Materials Project

description: V4CrNiO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.07 Å) Cr–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr2+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr2+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom.
DOI: 10.17188/1683904
title: Materials Data on SrLa2(CoO3)3 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: 10.17188/1683905
title: Materials Data on Se2NO6 by Materials Project

description: N2(SeO3)4 is Ammonia-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SeO3 clusters. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1683907
title: Materials Data on P2PbO7 by Materials Project

description: PbP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–2.63 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.76 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pb4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb4+ and one O2- atom. The O–O bond length is 1.25 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom.
DOI: 10.17188/1683908
title: Materials Data on Mn6O7F5 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: 10.17188/1683909
title: Materials Data on Tm2AlNi2 by Materials Project

description: Tm2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.85 Å) and four longer (2.91 Å) Tm–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.45 Å. Both Ni–Al bond lengths are 2.51 Å. Al is bonded to four equivalent Ni atoms to form distorted edge-sharing AlNi4 cuboctahedra.
DOI: 10.17188/1683910
title: Materials Data on Mn8O13F3 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: 10.17188/1683912
title: Materials Data on Mg2Mn3O8 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: 10.17188/1683913
title: Materials Data on NbCr3(CuS4)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: 10.17188/1683914
title: Materials Data on CaCr2O4 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: 10.17188/1683915
title: Materials Data on Th2Si3Ru by Materials Project

description: Th2RuSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.13–3.24 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.15–3.23 Å. Ru4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Ru–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Ru4+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six Th4+, one Ru4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.
DOI: 10.17188/1683916
title: Materials Data on LiFeF4 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: 10.17188/1683917
title: Materials Data on Rb2Be3Zn2F12 by Materials Project

description: Rb2Be3Zn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.26 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Zn2+ atom.
DOI: 10.17188/1683918
title: Materials Data on LiCoP2O7 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: 10.17188/1683919
title: Materials Data on Os2Pb3N4 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: 10.17188/1683920
title: Materials Data on NaTh2(PO4)3 by Materials Project

description: NaTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.68–2.91 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Th4+, and one P5+ atom.
DOI: 10.17188/1683921
title: Materials Data on Co3ReB4 by Materials Project

description: ReCo3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Re3+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.22–2.28 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.12–2.19 Å. In the second Co1+ site, Co1+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.08–2.26 Å. In the third Co1+ site, Co1+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.15–2.31 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Re3+, five Co1+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to one Re3+, six Co1+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.84 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Re3+, five Co1+, and two equivalent B+1.50- atoms. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Re3+, five Co1+, and two equivalent B+1.50- atoms.
DOI: 10.17188/1683922
title: Materials Data on YGaCu2 by Materials Project

description: YCu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YCu2Ga ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Cu atoms. Both Y–Cu bond lengths are 2.79 Å. Cu is bonded in a linear geometry to one Y and one Ga atom. The Cu–Ga bond length is 2.41 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1683924
title: Materials Data on Fe2P3O10 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: 10.17188/1683925
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.19 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.02 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.06 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. All Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.49 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.73 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1683926
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form distorted MgMg2Ti10 cuboctahedra that share corners with six MgMg2Ti10 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ti bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.05 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eight TiMg4Ti8 cuboctahedra, corners with ten MgMg2Ti10 cuboctahedra, edges with six MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six TiMg4Ti8 cuboctahedra, and faces with fourteen MgMg2Ti10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.04 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.28 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight MgMg2Ti10 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with six MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–3.11 Å. In the second Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. In the third Ti site, Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra.
DOI: 10.17188/1683927
title: Materials Data on Cu11PdN4 by Materials Project

description: PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.62 Å. Both Pd–N bond lengths are 1.87 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.65 Å. Both Cu–N bond lengths are 1.87 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.65 Å. There is one shorter (1.81 Å) and one longer (1.92 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.87 Å. In the fourth Cu site, Cu is bonded in a distorted single-bond geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Pd atoms. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.