cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320338
title: Materials Data on Ca2Ti3O8 (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: 10.17188/1320339
title: Materials Data on Sr2AlCu2AgO7 (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: 10.17188/1320340
title: Materials Data on Ba2TlFe2O7 (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: 10.17188/1320341
title: Materials Data on Ta2MoO8 (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: 10.17188/1320342
title: Materials Data on Ba2TlW2O7 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: 10.17188/1320343
title: Materials Data on Sr2AlCu3O7 (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: 10.17188/1320344
title: Materials Data on Ba2YTlCr2O7 (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: 10.17188/1320345
title: Materials Data on Mg2Sb3O8 by Materials Project

description: Mg2Sb3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.46 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are four shorter (2.29 Å) and two longer (2.37 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent Sb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Sb atoms. In the third O site, O is bonded to two equivalent Mg and two Sb atoms to form a mixture of distorted corner and edge-sharing OMg2Sb2 tetrahedra.
DOI: 10.17188/1320346
title: Materials Data on Ta2WO8 (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: 10.17188/1320347
title: Materials Data on Ba2TlCo2O7 (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: 10.17188/1320348
title: Materials Data on Ba2AlTlCo2O7 (SG:99) 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: 10.17188/1320349
title: Materials Data on Ba2TlV2O7 (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: 10.17188/1320350
title: Materials Data on MnF4 by Materials Project

description: MnF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two manganese, tetrafluoro- molecules. Mn4+ is bonded in a square co-planar geometry to four F1- atoms. There is three shorter (1.78 Å) and one longer (1.79 Å) Mn–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom.
DOI: 10.17188/1320351
title: Materials Data on Ba2AlTlFe2O7 (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: 10.17188/1320352
title: Materials Data on Ba2YTlCo2O7 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: 10.17188/1320353
title: Materials Data on Ba2YTlFe2O7 (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: 10.17188/1320354
title: Materials Data on SrMgMn(PO4)2 (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: 10.17188/1320355
title: Materials Data on SrZnCo(PO4)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: 10.17188/1320356
title: Materials Data on SrMgCo(PO4)2 (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: 10.17188/1320357
title: Materials Data on Ba2TlNi2O7 by Materials Project

description: Ba2Ni2TlO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Ni2TlO7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.88 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.87 Å. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.60 Å) Tl–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.
DOI: 10.17188/1320358
title: Materials Data on Ba2AlTlW2O7 (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: 10.17188/1320359
title: Materials Data on Ba2YTlNi2O7 (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: 10.17188/1320360
title: Materials Data on Ba2YTlW2O7 (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: 10.17188/1320361
title: Materials Data on Ba2YTlV2O7 by Materials Project

description: Ba2YV2TlO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.43 Å) Y–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with eight BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.80–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded to two 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°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom.
DOI: 10.17188/1320362
title: Materials Data on SrMnZn(PO4)2 (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: 10.17188/1320363
title: Materials Data on SrMgNi(PO4)2 (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: 10.17188/1320364
title: Materials Data on SrMgV(PO4)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: 10.17188/1320365
title: Materials Data on SrVZn(PO4)2 (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: 10.17188/1320366
title: Materials Data on Nb2Zn2SbO8 (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: 10.17188/1320367
title: Materials Data on Sr2AlCu2SnO7 (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: 10.17188/1320368
title: Materials Data on SrMo(PO4)2 (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: 10.17188/1320369
title: Materials Data on SrMgCr(PO4)2 (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: 10.17188/1320370
title: Materials Data on Ba2AlTlV2O7 (SG:6) 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: 10.17188/1320371
title: Materials Data on Zn(CoO2)4 (SG:8) 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: 10.17188/1320372
title: Materials Data on SrCaCo(PO4)2 (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: 10.17188/1320373
title: Materials Data on SrZnCr(PO4)2 (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: 10.17188/1320374
title: Materials Data on SrV(PO4)2 (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: 10.17188/1320375
title: Materials Data on SrCr(PO4)2 (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: 10.17188/1320395
title: Materials Data on SrCaMn(PO4)2 (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: 10.17188/1320396
title: Materials Data on SrCaNi(PO4)2 (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: 10.17188/1320397
title: Materials Data on SrCaV(PO4)2 (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: 10.17188/1320398
title: Materials Data on Ta2CrO8 (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: 10.17188/1320399
title: Materials Data on SrCo(PO4)2 (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: 10.17188/1320400
title: Materials Data on SrMn(PO4)2 (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: 10.17188/1320401
title: Materials Data on SrZnFe(PO4)2 (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: 10.17188/1320402
title: Materials Data on SrCaCr(PO4)2 (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: 10.17188/1320403
title: Materials Data on SrMgFe(PO4)2 (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: 10.17188/1320404
title: Materials Data on Mn5(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: 10.17188/1320405
title: Materials Data on Ba2Ca2Tl2Co3O10 (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: 10.17188/1320406
title: Materials Data on Ba2Ca2Tl2Cr3O10 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: 10.17188/1320407
title: Materials Data on SrCaP2WO8 (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