cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676345
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen CaCa10Mg2 cuboctahedra, edges with ten CaCa8Mg4 cuboctahedra, and faces with twelve CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.80 Å. Both Ca–Mg bond lengths are 3.62 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.67–3.77 Å. All Ca–Mg bond lengths are 3.64 Å. In the third Ca site, Ca is bonded to six Ca and six Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa6Mg6 cuboctahedra. Both Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.64 Å. In the fourth Ca site, Ca is bonded to eight Ca and four Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with six equivalent CaCa8Mg4 cuboctahedra, edges with twelve CaCa10Mg2 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. Both Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.73 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1676346
title: Materials Data on MgOs3 by Materials Project

description: MgOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent Os+0.67- atoms to form a mixture of face and corner-sharing MgOs12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Mg–Os bond lengths. Os+0.67- is bonded in a distorted see-saw-like geometry to four equivalent Mg2+ atoms.
DOI: 10.17188/1676347
title: Materials Data on Yb2EuO4 by Materials Project

description: Yb2EuO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Yb–O bond distances ranging from 2.24–2.35 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Eu2+ atoms. In the second O2- site, O2- is bonded to three Yb3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing OYb3Eu2 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Yb3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing OYb3Eu2 square pyramids. In the fourth O2- site, O2- is bonded to three equivalent Yb3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing OYb3Eu2 trigonal bipyramids.
DOI: 10.17188/1676348
title: Materials Data on LiP2WO8 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: 10.17188/1676349
title: Materials Data on Na2B4O11 by Materials Project

description: (NaB2O5)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaB2O5 framework. In the NaB2O5 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.59 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one B atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one B atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms.
DOI: 10.17188/1676350
title: Materials Data on Mg2TaCrO6 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: 10.17188/1676351
title: Materials Data on V2Co3Te3O16 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: 10.17188/1676352
title: Materials Data on Sr3Co2Cl2O5 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: 10.17188/1676353
title: Materials Data on Fe2AsSO14 by Materials Project

description: Fe2AsSO14 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Fe2AsSO14 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.74 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.95 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Fe and one O atom. The O–O bond length is 1.21 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.
DOI: 10.17188/1676354
title: Materials Data on NaMg6C by Materials Project

description: NaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to eight Mg atoms. There are a spread of Na–Mg bond distances ranging from 3.30–3.44 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a water-like geometry to one Na, two equivalent Mg, and two equivalent C atoms. Both Mg–Mg bond lengths are 2.94 Å. Both Mg–C bond lengths are 2.29 Å. In the second Mg site, Mg is bonded to two equivalent Na and six Mg atoms to form a mixture of distorted face and corner-sharing MgNa2Mg6 hexagonal bipyramids. There are two shorter (2.97 Å) and four longer (3.09 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Na, two equivalent Mg, and one C atom. The Mg–C bond length is 2.40 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. C is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1676356
title: Materials Data on CsYbCl3 by Materials Project

description: CsYbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent YbCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Yb2+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.
DOI: 10.17188/1676357
title: Materials Data on K3Ca by Materials Project

description: K3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Ca atoms to form KK8Ca4 cuboctahedra that share corners with twelve equivalent KK8Ca4 cuboctahedra, edges with eight equivalent CaK12 cuboctahedra, edges with sixteen equivalent KK8Ca4 cuboctahedra, faces with four equivalent CaK12 cuboctahedra, and faces with fourteen equivalent KK8Ca4 cuboctahedra. All K–K bond lengths are 4.47 Å. All K–Ca bond lengths are 4.47 Å. Ca is bonded to twelve equivalent K atoms to form CaK12 cuboctahedra that share corners with twelve equivalent CaK12 cuboctahedra, edges with twenty-four equivalent KK8Ca4 cuboctahedra, faces with six equivalent CaK12 cuboctahedra, and faces with twelve equivalent KK8Ca4 cuboctahedra.
DOI: 10.17188/1676358
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Mn–F bond distances ranging from 1.86–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1676359
title: Materials Data on K3Zn by Materials Project

description: (K)3Zn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of one K framework and two zinc dust molecules. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four equivalent K atoms. All K–K bond lengths are 4.19 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight equivalent K atoms.
DOI: 10.17188/1676360
title: Materials Data on Ca5(OsN2)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: 10.17188/1676361
title: Materials Data on LiZn2(FeO2)4 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: 10.17188/1676362
title: Materials Data on Li2TiCr3O8 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: 10.17188/1676363
title: Materials Data on EuNiO3 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: 10.17188/1676364
title: Materials Data on Cs2LiYBr6 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: 10.17188/1676365
title: Materials Data on ScCoSn by Materials Project

description: ScCoSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to four equivalent Co and six equivalent Sn atoms. There are one shorter (2.69 Å) and three longer (2.94 Å) Sc–Co bond lengths. There are a spread of Sc–Sn bond distances ranging from 2.95–3.18 Å. Co is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.55–2.59 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Co atoms.
DOI: 10.17188/1676366
title: Materials Data on CsKAu2 by Materials Project

description: CsKAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsKAu2 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a linear geometry to two equivalent Au1- atoms. Both Cs–Au bond lengths are 3.33 Å. K1+ is bonded in a linear geometry to two equivalent Au1- atoms. Both K–Au bond lengths are 3.07 Å. Au1- is bonded in a linear geometry to one Cs1+ and one K1+ atom.
DOI: 10.17188/1676367
title: Materials Data on Pt(NO)6 by Materials Project

description: PtN2N2(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight cis-platinum-(nh3)2 molecules, and sixteen nitric acid molecules.
DOI: 10.17188/1676424
title: Materials Data on Co(RhO2)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: 10.17188/1676425
title: Materials Data on Al2W2O7 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: 10.17188/1676426
title: Materials Data on Li3Fe3SiO8 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: 10.17188/1676427
title: Materials Data on Dy6Ta4Al43 by Materials Project

description: Dy6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Ta, and fifteen Al atoms. The Dy–Dy bond length is 3.48 Å. The Dy–Ta bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlDy3Al9 cuboctahedra.
DOI: 10.17188/1676428
title: Materials Data on Cs2GaHgBr6 by Materials Project

description: Cs2HgGaBr6 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 HgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.96 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.64 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Hg1+, and one Ga3+ atom.
DOI: 10.17188/1676429
title: Materials Data on Mg16Al12Co by Materials Project

description: Mg16CoAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the second Mg site, Mg is bonded to seven Mg and five Al atoms to form a mixture of distorted corner and edge-sharing MgMg7Al5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.09 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.11 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Co, and nine Al atoms. The Mg–Co bond length is 2.54 Å. There are three shorter (3.02 Å) and six longer (3.18 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, one Co, and five Al atoms. The Mg–Co bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.10 Å. Co is bonded in a 1-coordinate geometry to four Mg and six equivalent Al atoms. All Co–Al bond lengths are 2.72 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Co, and three Al atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Al–Al bond lengths.