cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320759
title: Materials Data on Mn2Zn3(SiO4)3 by Materials Project

description: Mn2Zn3(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Mn–O bond lengths are 2.02 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.27 Å) and four longer (2.40 Å) Zn–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to one Mn3+, two equivalent Zn2+, and one Si4+ atom.
DOI: 10.17188/1320760
title: Materials Data on Zn3Cr2(SiO4)3 (SG:230) 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: 10.17188/1320761
title: Materials Data on Ca3V2(SiO4)3 (SG:230) 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: 10.17188/1320762
title: Materials Data on Zn3Co2(SiO4)3 by Materials Project

description: Co2Zn3(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Co–O bond lengths are 1.91 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.22 Å) and four longer (2.38 Å) Zn–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to one Co3+, two equivalent Zn2+, and one Si4+ atom.
DOI: 10.17188/1320763
title: Materials Data on Zn3Fe2(SiO4)3 (SG:230) 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: 10.17188/1320764
title: Materials Data on Zn3Si3(MoO6)2 (SG:230) 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: 10.17188/1320765
title: Materials Data on Bi2O3 (SG:63) 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: 10.17188/1320766
title: Materials Data on Ca3Co2(SiO4)3 (SG:230) 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: 10.17188/1320767
title: Materials Data on Zn3Si3(NiO6)2 (SG:230) 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: 10.17188/1320768
title: Materials Data on Ca3Si3(MoO6)2 (SG:230) 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: 10.17188/1320769
title: Materials Data on Ca3Si3(NiO6)2 (SG:230) 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: 10.17188/1320770
title: Materials Data on Si3(MoO6)2 (SG:230) 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: 10.17188/1320771
title: Materials Data on Si3(WO6)2 (SG:230) 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: 10.17188/1320772
title: Materials Data on Ca3Si3(WO6)2 (SG:230) 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: 10.17188/1320773
title: Materials Data on Zn3Si3(WO6)2 (SG:230) 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: 10.17188/1320774
title: Materials Data on Mg2Mn2O5 by Materials Project

description: Mg2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.48 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mn3+ atoms to form distorted OMg4Mn2 octahedra that share corners with eight equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMg4Mn2 octahedra, edges with two equivalent OMg2Mn2 tetrahedra, and edges with four equivalent OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form OMg2Mn2 tetrahedra that share corners with four equivalent OMg4Mn2 octahedra, corners with four equivalent OMg2Mn2 tetrahedra, corners with four equivalent OMg2Mn2 trigonal pyramids, an edgeedge with one OMg4Mn2 octahedra, and edges with two equivalent OMg2Mn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–65°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two equivalent OMg4Mn2 octahedra, corners with four equivalent OMg2Mn2 tetrahedra, corners with two equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMg4Mn2 octahedra, edges with two equivalent OMg2Mn2 tetrahedra, and an edgeedge with one OMg2Mn2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°.
DOI: 10.17188/1320775
title: Materials Data on Mg2Cr2O5 by Materials Project

description: Mg2Cr2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.50 Å. Cr3+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.93–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cr3+ atoms to form distorted OMg4Cr2 octahedra that share corners with eight equivalent OMg2Cr2 tetrahedra, corners with four equivalent OMg2Cr2 trigonal pyramids, edges with two equivalent OMg4Cr2 octahedra, edges with two equivalent OMg2Cr2 tetrahedra, and edges with four equivalent OMg2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cr3+ atoms to form distorted OMg2Cr2 tetrahedra that share corners with four equivalent OMg4Cr2 octahedra, corners with four equivalent OMg2Cr2 tetrahedra, corners with four equivalent OMg2Cr2 trigonal pyramids, an edgeedge with one OMg4Cr2 octahedra, and edges with two equivalent OMg2Cr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–60°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cr3+ atoms to form distorted OMg2Cr2 trigonal pyramids that share corners with two equivalent OMg4Cr2 octahedra, corners with four equivalent OMg2Cr2 tetrahedra, corners with two equivalent OMg2Cr2 trigonal pyramids, edges with two equivalent OMg4Cr2 octahedra, edges with two equivalent OMg2Cr2 tetrahedra, and an edgeedge with one OMg2Cr2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°.
DOI: 10.17188/1320776
title: Materials Data on Mg2Co2O5 by Materials Project

description: Mg2Co2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.36 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–2.05 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two Co3+ atoms to form OMg4Co2 octahedra that share corners with twelve OMg2Co2 tetrahedra, edges with two equivalent OMg4Co2 octahedra, and edges with six OMg2Co2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Co3+ atoms to form OMg2Co2 tetrahedra that share corners with four equivalent OMg4Co2 octahedra, corners with eight OMg2Co2 tetrahedra, an edgeedge with one OMg4Co2 octahedra, and edges with two equivalent OMg2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 14–64°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Co3+ atoms to form OMg2Co2 tetrahedra that share corners with four equivalent OMg4Co2 octahedra, corners with eight OMg2Co2 tetrahedra, an edgeedge with one OMg4Co2 octahedra, and edges with two equivalent OMg2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 15–64°. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Co3+ atoms to form distorted OMg2Co2 tetrahedra that share corners with two equivalent OMg4Co2 octahedra, corners with six OMg2Co2 tetrahedra, edges with two equivalent OMg4Co2 octahedra, and edges with three OMg2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Co3+ atoms to form distorted OMg2Co2 tetrahedra that share corners with two equivalent OMg4Co2 octahedra, corners with six OMg2Co2 tetrahedra, edges with two equivalent OMg4Co2 octahedra, and edges with three OMg2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1320777
title: Materials Data on Mg2V2O5 by Materials Project

description: Mg2V2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.38 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.41 Å. In the third V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.39 Å. In the fourth V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two V3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra.
DOI: 10.17188/1320778
title: Materials Data on Mg2Fe2O5 by Materials Project

description: Mg2Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.62 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg4Fe2 octahedra that share corners with twelve OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with six OMg2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form distorted OMg2Fe2 tetrahedra that share corners with four equivalent OMg4Fe2 octahedra, corners with eight OMg2Fe2 tetrahedra, an edgeedge with one OMg4Fe2 octahedra, and edges with two equivalent OMg2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with two equivalent OMg4Fe2 octahedra, corners with six OMg2Fe2 tetrahedra, edges with two equivalent OMg4Fe2 octahedra, and edges with three OMg2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 52°.
DOI: 10.17188/1320779
title: Materials Data on Mg2Ni2O5 by Materials Project

description: Mg2Ni2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.72 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Ni3+ atoms to form distorted OMg4Ni2 octahedra that share corners with eight equivalent OMg2Ni2 tetrahedra, edges with two equivalent OMg4Ni2 octahedra, and edges with two equivalent OMg2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ni3+ atoms to form OMg2Ni2 tetrahedra that share corners with four equivalent OMg4Ni2 octahedra, corners with four equivalent OMg2Ni2 tetrahedra, and an edgeedge with one OMg4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1320780
title: Materials Data on ZnSbO3 by Materials Project

description: ZnSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–79°. There are three shorter (2.03 Å) and one longer (2.14 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.25–2.29 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn and two Sb atoms. In the second O site, O is bonded in a trigonal planar geometry to one Zn and two Sb atoms. In the third O site, O is bonded to two Zn and two equivalent Sb atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O site, O is bonded to two Zn and two equivalent Sb atoms to form distorted corner-sharing OZn2Sb2 tetrahedra.
DOI: 10.17188/1320781
title: Materials Data on Zn2BiSbO6 by Materials Project

description: Zn2BiSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of Zn–O bond distances ranging from 2.00–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–81°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Bi–O bond distances ranging from 2.31–2.38 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.97–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Bi3+ atoms.