cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321150
title: Materials Data on BaMg(SbO2)4 (SG:162) 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: 10.17188/1321152
title: Materials Data on Ca(WO2)2 (SG:227) 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: 10.17188/1321153
title: Materials Data on MgCrO2 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: 10.17188/1321157
title: Materials Data on Nb2WO8 (SG:15) 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: 10.17188/1321158
title: Materials Data on Zn3Si4(NiO7)2 (SG:15) 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: 10.17188/1321159
title: Materials Data on ZnCoO2 (SG: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: 10.17188/1321160
title: Materials Data on MgFeO2 by Materials Project

description: MgFeO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted OMgFe3 tetrahedra that share corners with four equivalent OMg2Fe3 square pyramids, corners with two equivalent OMgFe3 tetrahedra, corners with four equivalent OMg3Fe2 trigonal bipyramids, and an edgeedge with one OMg3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe2+ atoms to form OMg2Fe3 square pyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Fe2+ atoms to form distorted OMg3Fe2 trigonal bipyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, an edgeedge with one OMgFe3 tetrahedra, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1321163
title: Materials Data on Mg3Co2(Si2O7)2 (SG:15) 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: 10.17188/1321164
title: Materials Data on MgTi(SiO3)2 (SG:15) 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: 10.17188/1321166
title: Materials Data on Zn3Fe2(Si2O7)2 (SG:15) 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: 10.17188/1321167
title: Materials Data on CaTi(SiO3)2 (SG:15) 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: 10.17188/1321168
title: Materials Data on MgVO2 by Materials Project

description: Mg1VO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 2.05–2.18 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.99–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three V2+ atoms to form distorted OMgV3 tetrahedra that share corners with four equivalent OMg2V3 square pyramids, corners with two equivalent OMgV3 tetrahedra, corners with four equivalent OMg3V2 trigonal bipyramids, and an edgeedge with one OMg3V2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three V2+ atoms to form OMg2V3 square pyramids that share corners with four equivalent OMgV3 tetrahedra, edges with two equivalent OMg2V3 square pyramids, and edges with two equivalent OMg3V2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent V2+ atoms to form distorted OMg3V2 trigonal bipyramids that share corners with four equivalent OMgV3 tetrahedra, edges with two equivalent OMg2V3 square pyramids, an edgeedge with one OMgV3 tetrahedra, and edges with two equivalent OMg3V2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent V2+ atoms.
DOI: 10.17188/1321169
title: Materials Data on Ca2AlCuO5 (SG:46) 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: 10.5519/qd.tl5k6019
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (34 records)
DOI: 10.17188/1321171
title: Materials Data on Ca(MoO2)2 (SG:227) 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: 10.17188/1321172
title: Materials Data on CaSi2CuO6 (SG:15) 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: 10.17188/1321173
title: Materials Data on TiZn(SiO3)2 (SG:15) 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: 10.17188/1321174
title: Materials Data on CaW2O5 by Materials Project

description: CaW2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.50 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.26 Å. In the second W4+ site, W4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W4+ atom.
DOI: 10.17188/1321176
title: Materials Data on Si2SbO6 by Materials Project

description: Si2SbO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.33 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Si and one Sb atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Si and two equivalent Sb atoms.
DOI: 10.17188/1321177
title: Materials Data on MgSi2CuO6 (SG:15) 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: 10.17188/1321179
title: Materials Data on Nb2Zn2NiO8 (SG:15) 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: 10.17188/1321180
title: Materials Data on Si2BiO6 (SG:15) 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: 10.17188/1321181
title: Materials Data on CaSi2SnO6 (SG:15) 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: 10.17188/1321182
title: Materials Data on ZnNiO2 (SG:12) 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: 10.17188/1321183
title: Materials Data on Mg3Si4(NiO7)2 (SG:15) 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: 10.17188/1321184
title: Materials Data on Mn2Zn3(Si2O7)2 (SG:15) 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: 10.17188/1321185
title: Materials Data on ZnW2O5 by Materials Project

description: ZnW2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one W2O5 sheet oriented in the (0, 1, 0) direction and two zinc molecules. In the W2O5 sheet, there are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the second W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the third W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. The O–W bond length is 2.08 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. Both O–W bond lengths are 2.09 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. The O–W bond length is 1.73 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom.
DOI: 10.17188/1321188
title: Materials Data on BaZn(AgO2)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: 10.17188/1321189
title: Materials Data on Si2SnO6 (SG:15) 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: 10.17188/1321190
title: Materials Data on ZnSnO2 (SG:1) 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: 10.17188/1321192
title: Materials Data on MgSi2SnO6 (SG:15) 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: 10.17188/1321193
title: Materials Data on CaMo2O5 by Materials Project

description: CaMo2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.97 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.85–2.28 Å. In the second Mo4+ site, Mo4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.85–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Mo4+ atoms to form distorted corner-sharing OCa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo4+ atom.
DOI: 10.17188/1321194
title: Materials Data on Mg2BiWO6 by Materials Project

description: Mg2WBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of W–O bond distances ranging from 1.96–2.09 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one W5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one W5+, and one Bi3+ atom.
DOI: 10.17188/1321195
title: Materials Data on BaMg(AgO2)4 (SG:162) 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: 10.17188/1321196
title: Materials Data on Mg2CrWO6 (SG:14) 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: 10.17188/1321197
title: Materials Data on Mg2TaWO6 by Materials Project

description: Mg2TaWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.19 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of W–O bond distances ranging from 2.14–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one W3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one W3+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one Ta5+, and one W3+ atom to form distorted corner-sharing OMg2TaW tetrahedra.
DOI: 10.17188/1321198
title: Materials Data on Mg2MoWO6 by Materials Project

description: Mg2WMoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of W–O bond distances ranging from 1.98–2.07 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W2+, and one Mo6+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one W2+, and one Mo6+ atom to form distorted corner-sharing OMg2MoW tetrahedra.