cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320201
title: Materials Data on Sr2YTlFe2O7 by Materials Project

description: Sr2YFe2TlO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with five equivalent SrO5 square pyramids, corners with four equivalent FeO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent SrO5 square pyramids. There are one shorter (2.46 Å) and four longer (2.75 Å) Sr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent SrO5 square pyramids, and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.91 Å) and four longer (2.00 Å) Fe–O bond length. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with eight equivalent SrO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.74 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Tl1+ atom to form a mixture of distorted edge and corner-sharing OSr4TlFe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra and edges with twelve OSr4TlFe octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1320202
title: Materials Data on Ba2Ti2AlTlO7 (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: 10.17188/1320203
title: Materials Data on Ba2AlTlCu2O7 (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: 10.17188/1320204
title: Materials Data on Ba2TlSb2O7 (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: 10.17188/1320205
title: Materials Data on Ba2YTi2TlO7 (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: 10.17188/1320206
title: Materials Data on Mg(MoO2)4 (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: 10.17188/1320207
title: Materials Data on Sr2YTlNi2O7 (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: 10.17188/1320208
title: Materials Data on Ba2Ti2TlO7 (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: 10.17188/1320209
title: Materials Data on Sr2YTlV2O7 (SG:47) 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: 10.17188/1320210
title: Materials Data on Ta2TeO8 (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: 10.17188/1320211
title: Materials Data on V5O7 (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: 10.17188/1320212
title: Materials Data on Ba2AlTlSn2O7 (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: 10.17188/1320213
title: Materials Data on Mn5O7 (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: 10.17188/1320214
title: Materials Data on V5ZnO7 by Materials Project

description: V5ZnO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of V–O bond distances ranging from 2.07–2.28 Å. In the second V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. There are a spread of V–O bond distances ranging from 2.06–2.44 Å. In the third V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.13 Å) and four longer (2.15 Å) V–O bond lengths. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.36 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.40+ atoms to form OV5 square pyramids that share corners with two equivalent OV6 octahedra, a cornercorner with one OV5 square pyramid, corners with two equivalent OV2Zn2 tetrahedra, corners with four equivalent OV3Zn2 trigonal bipyramids, edges with five equivalent OV6 octahedra, edges with two equivalent OV5 square pyramids, and an edgeedge with one OV3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded to two equivalent V+2.40+ and two equivalent Zn2+ atoms to form OV2Zn2 tetrahedra that share corners with two equivalent OV6 octahedra, corners with four equivalent OV5 square pyramids, corners with two equivalent OV2Zn2 tetrahedra, corners with eight equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded to six V+2.40+ atoms to form OV6 octahedra that share corners with two equivalent OV6 octahedra, corners with two equivalent OV5 square pyramids, a cornercorner with one OV2Zn2 tetrahedra, a cornercorner with one OV3Zn2 trigonal bipyramid, edges with five equivalent OV6 octahedra, edges with five equivalent OV5 square pyramids, and edges with two equivalent OV3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three V+2.40+ and two equivalent Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share a cornercorner with one OV6 octahedra, corners with four equivalent OV5 square pyramids, corners with four equivalent OV2Zn2 tetrahedra, corners with two equivalent OV3Zn2 trigonal bipyramids, edges with two equivalent OV6 octahedra, an edgeedge with one OV5 square pyramid, an edgeedge with one OV2Zn2 tetrahedra, and edges with three equivalent OV3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1320215
title: Materials Data on CaMn5O7 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: 10.17188/1320216
title: Materials Data on Ba2TlSn2O7 (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: 10.17188/1320218
title: Materials Data on Ba2YTlSn2O7 by Materials Project

description: Ba2YTlSn2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.45 Å) and four longer (3.01 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.55 Å. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent SnO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.76 Å) and four longer (3.00 Å) Tl–O bond lengths. Sn3+ is bonded to five O2- atoms to form SnO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent SnO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.05 Å) and four longer (2.14 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Tl1+, and one Sn3+ atom to form distorted OBa4TlSn octahedra that share corners with five equivalent OBa4TlSn octahedra and edges with eight OBa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1320219
title: Materials Data on Cr5O7 (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: 10.17188/1320220
title: Materials Data on Co5O7 (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: 10.17188/1320221
title: Materials Data on Sr2YGaNi2O7 (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: 10.17188/1320222
title: Materials Data on ZnCo5O7 by Materials Project

description: Co5ZnO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.97–2.19 Å. In the second Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Co–O bond distances ranging from 1.93–2.09 Å. In the third Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.09 Å) and four longer (2.10 Å) Co–O bond lengths. Zn2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Co+2.40+ and one Zn2+ atom to form distorted OZnCo5 octahedra that share corners with four OZnCo5 octahedra, corners with four equivalent OZn2Co3 square pyramids, edges with seven OZnCo5 octahedra, edges with three equivalent OZn2Co3 square pyramids, and edges with two equivalent OZn2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to two equivalent Co+2.40+ and two equivalent Zn2+ atoms to form OZn2Co2 tetrahedra that share corners with two equivalent OCo6 octahedra, corners with eight equivalent OZn2Co3 square pyramids, corners with two equivalent OZn2Co2 tetrahedra, edges with four equivalent OZnCo5 octahedra, and edges with two equivalent OZn2Co3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to six Co+2.40+ atoms to form OCo6 octahedra that share corners with four OCo6 octahedra, a cornercorner with one OZn2Co3 square pyramid, a cornercorner with one OZn2Co2 tetrahedra, edges with ten OZnCo5 octahedra, and edges with two equivalent OZn2Co3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Co+2.40+ and two equivalent Zn2+ atoms to form distorted OZn2Co3 square pyramids that share corners with five OZnCo5 octahedra, corners with two equivalent OZn2Co3 square pyramids, corners with four equivalent OZn2Co2 tetrahedra, edges with five OZnCo5 octahedra, edges with three equivalent OZn2Co3 square pyramids, and an edgeedge with one OZn2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 8–42°.
DOI: 10.17188/1320223
title: Materials Data on ZnCr5O7 (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: 10.17188/1320224
title: Materials Data on Ba2TlBi2O7 (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: 10.17188/1320225
title: Materials Data on Sr2YTiCu2O7 (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: 10.17188/1320226
title: Materials Data on ZnFe5O7 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: 10.17188/1320227
title: Materials Data on CaCo5O7 by Materials Project

description: CaCo5O7 crystallizes in the orthorhombic Cmcm 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 2.34–2.73 Å. There are three inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 2.01–2.20 Å. In the second Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. In the third Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.09 Å) and four longer (2.16 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Co+2.40+ atoms to form distorted OCaCo5 octahedra that share corners with four OCaCo5 octahedra, corners with four equivalent OCa2Co3 square pyramids, edges with seven OCo6 octahedra, edges with three equivalent OCa2Co3 square pyramids, and edges with two equivalent OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co+2.40+ atoms to form distorted OCa2Co2 tetrahedra that share corners with two equivalent OCo6 octahedra, corners with eight equivalent OCa2Co3 square pyramids, corners with two equivalent OCa2Co2 tetrahedra, edges with four equivalent OCaCo5 octahedra, and edges with two equivalent OCa2Co3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to six Co+2.40+ atoms to form OCo6 octahedra that share corners with four OCo6 octahedra, a cornercorner with one OCa2Co3 square pyramid, a cornercorner with one OCa2Co2 tetrahedra, edges with ten OCaCo5 octahedra, and edges with two equivalent OCa2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Co+2.40+ atoms to form distorted OCa2Co3 square pyramids that share corners with five OCo6 octahedra, corners with two equivalent OCa2Co3 square pyramids, corners with four equivalent OCa2Co2 tetrahedra, edges with five OCaCo5 octahedra, edges with three equivalent OCa2Co3 square pyramids, and an edgeedge with one OCa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 7–42°.
DOI: 10.17188/1320228
title: Materials Data on Ni5O7 (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: 10.17188/1320229
title: Materials Data on CaV5O7 (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: 10.17188/1320230
title: Materials Data on MgCrO2 (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: 10.17188/1320231
title: Materials Data on Sr2YCr2GaO7 (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: 10.17188/1320232
title: Materials Data on MnZnO2 (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: 10.17188/1320233
title: Materials Data on MgMnO2 (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: 10.17188/1320234
title: Materials Data on Ba2Tl2Zn2Cu3O10 (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: 10.17188/1320235
title: Materials Data on Ba2Mg2Tl2Cu3O10 (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: 10.17188/1320236
title: Materials Data on Ta2VZn2O8 (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: 10.17188/1320237
title: Materials Data on Mg4Cu5(TeO6)3 (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: 10.17188/1320238
title: Materials Data on Ba2Ca2Ti3Tl2O10 (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