cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705777
title: Materials Data on KCo2(PO4)2 by Materials Project

description: KCo2(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom.
DOI: 10.17188/1705778
title: Materials Data on Fe4Ni3(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: 10.17188/1705781
title: Materials Data on PoBr4 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: 10.17188/1705782
title: Materials Data on NdAs3 by Materials Project

description: NdAs3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve As1- atoms to form a mixture of face, edge, and corner-sharing NdAs12 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.28 Å) Nd–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent As1- atoms. All As–As bond lengths are 2.96 Å. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1705783
title: Materials Data on K2Mo3O10 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: 10.17188/1705784
title: Materials Data on NbCu3(TeSe)2 by Materials Project

description: NbCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form NbTe2Se2 tetrahedra that share edges with six CuTe2Se2 tetrahedra. Both Nb–Te bond lengths are 2.67 Å. Both Nb–Se bond lengths are 2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.63 Å. Both Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight equivalent CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.61 Å. Both Cu–Se bond lengths are 2.48 Å. Te2- is bonded in a 4-coordinate geometry to one Nb5+ and three Cu1+ atoms. Se2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNbCu3 tetrahedra.
DOI: 10.17188/1705785
title: Materials Data on Ga3P by Materials Project

description: Ga3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to eight equivalent Ga and four equivalent P atoms to form distorted GaGa8P4 cuboctahedra that share corners with twelve equivalent GaGa8P4 cuboctahedra, edges with eight equivalent PGa12 cuboctahedra, edges with sixteen equivalent GaGa8P4 cuboctahedra, faces with four equivalent PGa12 cuboctahedra, and faces with fourteen equivalent GaGa8P4 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. All Ga–P bond lengths are 2.99 Å. P is bonded to twelve equivalent Ga atoms to form PGa12 cuboctahedra that share corners with twelve equivalent PGa12 cuboctahedra, edges with twenty-four equivalent GaGa8P4 cuboctahedra, faces with six equivalent PGa12 cuboctahedra, and faces with twelve equivalent GaGa8P4 cuboctahedra.
DOI: 10.17188/1705786
title: Materials Data on Mg3(Al9W)2 by Materials Project

description: Mg3(WAl9)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. Both Mg–Mg bond lengths are 3.18 Å. All Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.22 Å. W is bonded to twelve Al atoms to form WAl12 cuboctahedra that share corners with six equivalent WAl12 cuboctahedra, edges with eighteen equivalent AlMg3Al8W cuboctahedra, and faces with six equivalent AlMg3Al8W cuboctahedra. There are six shorter (2.61 Å) and six longer (2.87 Å) W–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one W, and eight Al atoms to form distorted AlMg3Al8W cuboctahedra that share corners with fifteen equivalent AlMg3Al8W cuboctahedra, edges with two equivalent AlMg3Al8W cuboctahedra, edges with three equivalent WAl12 cuboctahedra, a faceface with one WAl12 cuboctahedra, and faces with fifteen equivalent AlMg3Al8W cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent W and six equivalent Al atoms.
DOI: 10.17188/1705787
title: Materials Data on Mg3SiO6 by Materials Project

description: Mg3SiO6 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Mg atoms.
DOI: 10.17188/1705788
title: Materials Data on C3F5 by Materials Project

description: (CF2)2CF crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen difluoromethane molecules and eight fluoromethane molecules.
DOI: 10.17188/1705790
title: Materials Data on V2O3F 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: 10.17188/1705791
title: Materials Data on Zr5AlNi4 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: 10.17188/1705792
title: Materials Data on LiV3(OF3)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: 10.17188/1705793
title: Materials Data on MnAlV2 by Materials Project

description: V2MnAl is Tungsten-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four V and four Mn atoms. All V–V bond lengths are 2.58 Å. All V–Mn bond lengths are 2.58 Å. In the second V site, V is bonded in a 8-coordinate geometry to four equivalent V, six Mn, and four equivalent Al atoms. There are four shorter (2.96 Å) and two longer (2.99 Å) V–Mn bond lengths. All V–Al bond lengths are 2.58 Å. In the third V site, V is bonded in a 8-coordinate geometry to four equivalent V, six Mn, and four equivalent Al atoms. There are four shorter (2.96 Å) and two longer (2.99 Å) V–Mn bond lengths. All V–Al bond lengths are 2.58 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to ten V and four equivalent Al atoms. All Mn–Al bond lengths are 2.58 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to ten V and four equivalent Al atoms. All Mn–Al bond lengths are 2.58 Å. Al is bonded in a distorted body-centered cubic geometry to four V and four Mn atoms.
DOI: 10.17188/1705794
title: Materials Data on Ba3Dy2MoO9 by Materials Project

description: Ba3Dy2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six DyO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.14 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 BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five DyO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.14 Å. There are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.33 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Dy–O bond distances ranging from 2.14–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.19 Å) and four longer (2.24 Å) Dy–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six DyO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Dy3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Dy3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Dy2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Dy3+, and one Mo6+ atom.
DOI: 10.17188/1705795
title: Materials Data on YGeRh by Materials Project

description: YRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Y–Rh bond distances ranging from 3.02–3.34 Å. There are a spread of Y–Ge bond distances ranging from 3.01–3.05 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.56–2.65 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Rh atoms.
DOI: 10.17188/1705796
title: Materials Data on Gd6WO12 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: 10.17188/1705797
title: Materials Data on Mg5Sn by Materials Project

description: Mg5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg3Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.23 Å. All Mg–Sn bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent SnMg6 cuboctahedra, corners with eighteen MgMg3Sn3 cuboctahedra, edges with eighteen MgMg3Sn3 cuboctahedra, a faceface with one SnMg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.25 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg3Sn3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg3Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. Sn is bonded to six equivalent Mg atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1705798
title: Materials Data on Cd(C5N)12 by Materials Project

description: CdN10(C)60N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, sixty medicinal charcoal molecules, and one CdN10 cluster. In the CdN10 cluster, Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cd–N bond distances ranging from 2.15–2.19 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Cd2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Cd2+ and one N3- atom. The N–N bond length is 3.27 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two N3- atoms. The N–N bond length is 3.38 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Cd2+ and two N3- atoms. The N–N bond length is 3.14 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1705799
title: Materials Data on Sc2(Co7B2)3 by Materials Project

description: Sc2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Sc–Co bond lengths are 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to one Sc and three equivalent B atoms to form a mixture of edge and corner-sharing CoScB3 tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.10 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1705800
title: Materials Data on NaHoBO5 by Materials Project

description: NaHoBO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, edges with two equivalent BO4 tetrahedra, and faces with two equivalent NaO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.47–2.69 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.44 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.44–1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Ho, and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, one Ho, and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Na, one Ho, and one B atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent Ho atoms.
DOI: 10.17188/1705801
title: Materials Data on CeGa3Pt by Materials Project

description: CePtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Ce–Pt bond lengths are 3.42 Å. There are eight shorter (3.23 Å) and four longer (3.42 Å) Ce–Ga bond lengths. Pt is bonded to four equivalent Ce and eight Ga atoms to form distorted PtCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga4Pt4 cuboctahedra, faces with four equivalent PtCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.99 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Pt, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce, four equivalent Pt, and four equivalent Ga atoms to form GaCe4Ga4Pt4 cuboctahedra that share corners with four equivalent PtCe4Ga8 cuboctahedra, corners with twelve equivalent GaCe4Ga4Pt4 cuboctahedra, edges with two equivalent PtCe4Ga8 cuboctahedra, faces with four equivalent PtCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Pt4 cuboctahedra.
DOI: 10.17188/1705802
title: Materials Data on Rb3TmCl6 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