cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321393
title: Materials Data on MgCuP2O7 by Materials Project

description: MgCuP2O7 crystallizes in the triclinic P-1 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 2.02–2.74 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.46 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1321394
title: Materials Data on CaBiAsO5 (SG:19) 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: 10.17188/1321395
title: Materials Data on TiZnAsO5 by Materials Project

description: TiZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.59 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.73–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ti3+ and one Zn2+ atom.
DOI: 10.17188/1321397
title: Materials Data on Nb2Zn2WO8 (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: 10.17188/1321398
title: Materials Data on ZnSbAsO5 (SG:19) 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: 10.17188/1321399
title: Materials Data on Zn(AgO2)2 (SG:141) 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: 10.17188/1321400
title: Materials Data on Sr2Y2W2O7 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: 10.17188/1321401
title: Materials Data on ZnBiAsO5 (SG:19) 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: 10.17188/1321402
title: Materials Data on MgBiAsO5 by Materials Project

description: MgBiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. 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 1.98–2.09 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.59 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Bi3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Bi3+ atom.
DOI: 10.17188/1321405
title: Materials Data on Zn(SbO2)2 (SG:62) 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: 10.17188/1321406
title: Materials Data on MgSnP2O7 by Materials Project

description: MgSnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.99–2.35 Å. Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.60 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent MgO5 trigonal bipyramids. There is three shorter (1.55 Å) and one longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1321407
title: Materials Data on ZnCuP2O7 by Materials Project

description: CuZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1321409
title: Materials Data on VZnP2O7 by Materials Project

description: VZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.08–2.37 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.56 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.
DOI: 10.17188/1321411
title: Materials Data on Ca(AgO2)2 (SG:88) 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: 10.17188/1321412
title: Materials Data on CaCrAsO5 by Materials Project

description: CaCrAsO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.77 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Cr3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1321413
title: Materials Data on MgCrAsO5 by Materials Project

description: MgCrAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.35 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.34 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.09 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cr3+ atoms.
DOI: 10.17188/1321415
title: Materials Data on MgVP2O7 (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: 10.17188/1321417
title: Materials Data on CaSbAsO5 (SG:19) 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: 10.17188/1321418
title: Materials Data on CaFeP2O7 (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: 10.17188/1321447
title: Materials Data on ZnCu3(P2O7)2 (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: 10.17188/1321449
title: Materials Data on Mg2TiIrO6 by Materials Project

description: Mg2TiIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.68 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There is four shorter (1.96 Å) and two longer (2.02 Å) Ti–O bond length. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ir–O bond distances ranging from 2.00–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one Ir4+ atom to form distorted corner-sharing OMg2TiIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Ti4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Ti4+, and one Ir4+ atom.
DOI: 10.17188/1321450
title: Materials Data on Mg(AgO2)2 by Materials Project

description: Mg(AgO2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.71 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.11–2.28 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.02–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Ag3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ag3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ag3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ag3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Ag3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ag3 trigonal bipyramids.
DOI: 10.17188/1321451
title: Materials Data on MgCoP2O7 (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: 10.17188/1321452
title: Materials Data on CaMnAsO5 by Materials Project

description: CaMnAsO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.20 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Mn3+ atoms.