cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320066
title: Materials Data on Zn2Sn9O13 by Materials Project

description: Zn2Sn9O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn2Sn9O13 sheet oriented in the (0, 1, -1) direction. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three SnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.48 Å. There are five inequivalent Sn+2.44+ sites. In the first Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and edges with two equivalent SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn+2.44+ site, Sn+2.44+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Sn–O bond lengths. In the third Sn+2.44+ site, Sn+2.44+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.18 Å. In the fourth Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–O bond distances ranging from 2.01–2.16 Å. In the fifth Sn+2.44+ site, Sn+2.44+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.21 Å) Sn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sn+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sn+2.44+ atoms to form corner-sharing OZn2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn+2.44+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn+2.44+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.44+ atoms.
DOI: 10.17188/1320067
title: Materials Data on Ca2Sn9O13 (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: 10.17188/1320068
title: Materials Data on Ba2ZnCuSn2F14 (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: 10.17188/1320069
title: Materials Data on Mg2Sn9O13 (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: 10.17188/1320070
title: Materials Data on Mg(CuN)2 (SG:115) 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: 10.17188/1320073
title: Materials Data on V2ZnO6 (SG:7) 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: 10.17188/1320074
title: Materials Data on Sr2YTlSn2O7 (SG:123) 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: 10.17188/1320075
title: Materials Data on Mg(MoO3)2 (SG:7) 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: 10.17188/1320076
title: Materials Data on ZnCr2O6 (SG:31) 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: 10.17188/1320077
title: Materials Data on AlCr4(CuO4)3 (SG:204) 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: 10.17188/1320078
title: Materials Data on WO2 by Materials Project

description: WO2 is Hydrophilite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of W–O bond distances ranging from 2.04–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of W–O bond distances ranging from 2.04–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ atoms.
DOI: 10.17188/1320079
title: Materials Data on Sr2YTi2TlO7 (SG:123) 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: 10.17188/1320080
title: Materials Data on AlCo4(CuO4)3 (SG:204) 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: 10.17188/1320081
title: Materials Data on AlFe4(CuO4)3 (SG:204) 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: 10.17188/1320082
title: Materials Data on Mg2CuN2 by Materials Project

description: Mg2CuN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.08–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.07–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.26 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.84–2.09 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.84–2.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Cu2+ atom to form NMg5Cu octahedra that share corners with two equivalent NMg5Cu octahedra, corners with three NMg3Cu2 trigonal bipyramids, edges with three equivalent NMg5Cu octahedra, and edges with three NMg3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the second N3- site, N3- is bonded to five Mg2+ and one Cu2+ atom to form NMg5Cu octahedra that share corners with two equivalent NMg5Cu octahedra, corners with three NMg3Cu2 trigonal bipyramids, edges with three equivalent NMg5Cu octahedra, and edges with three NMg3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the third N3- site, N3- is bonded to three Mg2+ and two Cu2+ atoms to form distorted NMg3Cu2 trigonal bipyramids that share corners with three NMg5Cu octahedra, corners with two equivalent NMg3Cu2 trigonal bipyramids, edges with three NMg5Cu octahedra, and an edgeedge with one NMg3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–74°. In the fourth N3- site, N3- is bonded to three Mg2+ and two Cu2+ atoms to form distorted NMg3Cu2 trigonal bipyramids that share corners with three NMg5Cu octahedra, corners with two equivalent NMg3Cu2 trigonal bipyramids, edges with three NMg5Cu octahedra, and an edgeedge with one NMg3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–74°.
DOI: 10.17188/1320083
title: Materials Data on MgCr2O6 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: 10.17188/1320084
title: Materials Data on Ca(WO3)2 (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: 10.17188/1320085
title: Materials Data on Mn4Al(CuO4)3 (SG:204) 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: 10.17188/1320086
title: Materials Data on Ca(CrN)2 by Materials Project

description: Ca(CrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CrN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.31 Å. Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.81 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Cr2+ atoms to form distorted corner-sharing NCa2Cr2 tetrahedra.
DOI: 10.17188/1320087
title: Materials Data on Zn(WO3)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: 10.17188/1320088
title: Materials Data on Zn2CoN2 by Materials Project

description: CoZn2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Co–N bond distances ranging from 1.83–1.87 Å. In the second Co2+ site, Co2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is two shorter (1.84 Å) and one longer (1.87 Å) Co–N bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Zn–N bond distances ranging from 1.98–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Zn–N bond distances ranging from 1.98–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 1.99–2.43 Å. In the fourth Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.00–2.44 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Co2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NZn4Co trigonal bipyramids. In the second N3- site, N3- is bonded to one Co2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NZn4Co trigonal bipyramids. In the third N3- site, N3- is bonded to two Co2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NZn3Co2 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Co2+ and three Zn2+ atoms to form a mixture of corner and edge-sharing NZn3Co2 trigonal bipyramids.
DOI: 10.17188/1320089
title: Materials Data on MgV2O6 (SG: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: 10.17188/1320090
title: Materials Data on Ti2ZnN2 by Materials Project

description: Ti2ZnN2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ti2ZnN2 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Ti–N bond lengths are 1.90 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.04 Å. N3- is bonded to two equivalent Ti2+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra.
DOI: 10.17188/1320091
title: Materials Data on Zn(MoO3)2 (SG:31) 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: 10.17188/1320092
title: Materials Data on Ti5O7 (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: 10.17188/1320093
title: Materials Data on YCo4(CuO4)3 (SG:204) 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: 10.17188/1320094
title: Materials Data on Mg(WO3)2 (SG:31) 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: 10.17188/1320095
title: Materials Data on YV4(CuO4)3 (SG:204) 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: 10.17188/1320096
title: Materials Data on AlV4(CuO4)3 (SG:204) 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: 10.17188/1320097
title: Materials Data on YCr4(CuO4)3 (SG:204) 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: 10.17188/1320098
title: Materials Data on TeO3 by Materials Project

description: TeO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms.
DOI: 10.17188/1320099
title: Materials Data on YFe4(CuO4)3 (SG:204) 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: 10.17188/1320100
title: Materials Data on MgCo(PO3)4 (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: 10.17188/1320101
title: Materials Data on Mg(MnS2)2 by Materials Project

description: Mg(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. All Mg–S bond lengths are 2.45 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are four shorter (2.43 Å) and two longer (2.53 Å) Mn–S bond lengths. S2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing SMgMn3 trigonal pyramids.
DOI: 10.17188/1320102
title: Materials Data on CaMn(PO3)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: 10.17188/1320103
title: Materials Data on MgMn(PO3)4 (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: 10.17188/1320104
title: Materials Data on Co(PO3)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: 10.17188/1320105
title: Materials Data on CaCo(PO3)4 (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: 10.17188/1320106
title: Materials Data on MgNi(PO3)4 (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: 10.17188/1320107
title: Materials Data on MgCr(PO3)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: 10.17188/1320108
title: Materials Data on MgFe(PO3)4 (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: 10.17188/1320109
title: Materials Data on Ba2Mn2CuF14 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