cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745498
title: Materials Data on NaNd3PtO7 by Materials Project

description: Nd3NaPtO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.67 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.71 Å. In the third Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with three equivalent PtO6 octahedra and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Nd–O bond distances ranging from 2.33–2.64 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent NdO7 pentagonal bipyramids and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 2.02–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nd3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Nd3+, and one Pt4+ atom. In the third O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt square pyramids. In the fifth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt square pyramids. In the sixth O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted corner and edge-sharing ONaNd3Pt trigonal bipyramids.
DOI: 10.17188/1745500
title: Materials Data on HoGePd2 by Materials Project

description: HoPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Ho–Pd bond distances ranging from 3.03–3.24 Å. There are a spread of Ho–Ge bond distances ranging from 3.01–3.08 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Ho and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.53–2.66 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Pd atoms.
DOI: 10.17188/1745501
title: Materials Data on Na2AlHgCl6 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: 10.17188/1745502
title: Materials Data on Li2FeCo3O8 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: 10.17188/1745503
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 Å. In the second 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 2.80–3.05 Å. In the third 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 2.81–3.00 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms.
DOI: 10.17188/1745504
title: Materials Data on K2NaCeBr6 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: 10.17188/1745505
title: Materials Data on BaMg(CO2)2 by Materials Project

description: BaMg(CO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.18 Å. C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.32 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C2+ atom.
DOI: 10.17188/1745506
title: Materials Data on Na2O2 by Materials Project

description: Na2O2 is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form a mixture of distorted edge, corner, and face-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Na–O bond distances ranging from 2.40–2.43 Å. O is bonded to six equivalent Na atoms to form a mixture of distorted edge and corner-sharing ONa6 pentagonal pyramids.
DOI: 10.17188/1745507
title: Materials Data on Cs2RbAsBr6 by Materials Project

description: Cs2RbAsBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.22 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one As3+ atom.
DOI: 10.17188/1745509
title: Materials Data on Nd2MnRhO6 by Materials Project

description: Nd2MnRhO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (1.94 Å) and four longer (2.11 Å) Mn–O bond lengths. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.06 Å) and four longer (2.09 Å) Rh–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Mn2+, and one Rh4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Rh4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Rh4+ atom.
DOI: 10.17188/1745510
title: Materials Data on VP2O7 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: 10.17188/1745511
title: Materials Data on Pr2ZnGa by Materials Project

description: Pr2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Pr–Zn bond lengths are 3.23 Å. All Pr–Ga bond lengths are 3.23 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1745512
title: Materials Data on LiEuP by Materials Project

description: LiEuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with eight equivalent EuP5 square pyramids, corners with eight equivalent LiP4 tetrahedra, edges with six equivalent EuP5 square pyramids, and edges with two equivalent LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.62–2.87 Å. Eu2+ is bonded to five equivalent P3- atoms to form distorted EuP5 square pyramids that share corners with eight equivalent EuP5 square pyramids, corners with eight equivalent LiP4 tetrahedra, edges with six equivalent EuP5 square pyramids, and edges with six equivalent LiP4 tetrahedra. There are a spread of Eu–P bond distances ranging from 3.02–3.11 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Eu2+ atoms.
DOI: 10.17188/1745513
title: Materials Data on Cr2Hg2O9 by Materials Project

description: Cr2Hg2O9 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cr2Hg2O9 sheets oriented in the (0, 0, 1) direction. Cr is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.74 Å) Cr–O bond length. Hg is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.09 Å) and one longer (2.54 Å) Hg–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Hg atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Hg atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1745514
title: Materials Data on Te3Mo2Se by Materials Project

description: MoTe2MoTeSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction and one MoTeSe sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTeSe sheet, Mo4+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent Se2- atoms. All Mo–Te bond lengths are 2.74 Å. All Mo–Se bond lengths are 2.58 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1745515
title: Materials Data on Sm3(AgSn)4 by Materials Project

description: Sm3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.31 Å) and two longer (3.44 Å) Sm–Ag bond lengths. There are two shorter (3.35 Å) and four longer (3.39 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded to six Sn atoms to form distorted edge-sharing SmSn6 octahedra. There are four shorter (3.25 Å) and two longer (3.35 Å) Sm–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to three equivalent Sm, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–Sn bond distances ranging from 2.76–2.88 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Sm and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.
DOI: 10.17188/1745516
title: Materials Data on LuAlAu by Materials Project

description: LuAuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five Au atoms. There are one shorter (2.96 Å) and four longer (2.98 Å) Lu–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Al atoms. All Au–Al bond lengths are 2.69 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Al atoms. All Au–Al bond lengths are 2.77 Å. Al is bonded in a 4-coordinate geometry to four Au atoms.
DOI: 10.17188/1745517
title: Materials Data on CrCo3 by Materials Project

description: Co3Cr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr is bonded to six equivalent Cr and six equivalent Co atoms to form CrCr6Co6 cuboctahedra that share corners with six equivalent CrCr6Co6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent CrCr6Co6 cuboctahedra, edges with twelve equivalent CoCr3Co9 cuboctahedra, faces with six equivalent CrCr6Co6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–Co bond lengths are 2.46 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent CrCr6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent CrCr6Co6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.50 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Cr and nine Co atoms to form CoCr3Co9 cuboctahedra that share corners with eighteen equivalent CoCr3Co9 cuboctahedra, edges with six equivalent CrCr6Co6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent CrCr6Co6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.50 Å.
DOI: 10.17188/1745518
title: Materials Data on FeH4(CO3)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: 10.17188/1745519
title: Materials Data on Mg3H12SeO9 by Materials Project

description: (Mg)2MgH8SeO7(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two magnesium molecules, two water molecules, and one MgH8SeO7 cluster. In the MgH8SeO7 cluster, Mg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.81–1.98 Å. There are eight inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.67 Å) and one longer (2.02 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H+0.67+ and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H+0.67+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one H+0.67+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H+0.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one H+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two H+0.67+ atoms.
DOI: 10.17188/1745520
title: Materials Data on CaTiP3WO12 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: 10.17188/1745522
title: Materials Data on Li2Co(CO3)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: 10.17188/1745523
title: Materials Data on MgSc2Ag by Materials Project

description: MgSc2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgSc2Ag ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Sc atoms. Both Mg–Sc bond lengths are 3.06 Å. Sc is bonded in a linear geometry to one Mg and one Ag atom. The Sc–Ag bond length is 2.73 Å. Ag is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1745524
title: Materials Data on HoAgSe2 by Materials Project

description: AgHoSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent HoSe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ho–Se bond distances ranging from 2.84–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent HoSe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Ag–Se bond distances ranging from 2.84–2.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form SeHo3Ag2 trigonal bipyramids that share corners with three equivalent SeHo3Ag3 octahedra, corners with eight equivalent SeHo3Ag2 trigonal bipyramids, and edges with six equivalent SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and three equivalent Ag1+ atoms to form SeHo3Ag3 octahedra that share corners with four equivalent SeHo3Ag3 octahedra, corners with three equivalent SeHo3Ag2 trigonal bipyramids, edges with four equivalent SeHo3Ag3 octahedra, and edges with six equivalent SeHo3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°.
DOI: 10.17188/1745525
title: Materials Data on NaMn6P7O24 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: 10.17188/1745526
title: Materials Data on Li4Ti2Mn5O12 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: 10.17188/1745527
title: Materials Data on Li2U5MoO19 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