cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320508
title: Materials Data on ZnFePO5 (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: 10.17188/1320509
title: Materials Data on VPO5 (SG:9) 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: 10.17188/1320510
title: Materials Data on MgVPO5 (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: 10.17188/1320511
title: Materials Data on MgSiNiO5 (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: 10.17188/1320512
title: Materials Data on Ti4ZnO6 (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: 10.17188/1320513
title: Materials Data on MgNiPO5 (SG:9) 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: 10.17188/1320514
title: Materials Data on CaCrF4 (SG:140) 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: 10.17188/1320519
title: Materials Data on MgMnPO5 (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: 10.17188/1320520
title: Materials Data on VZnPO5 (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: 10.17188/1320521
title: Materials Data on Sr2TiAlCu2O7 (SG:9) 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: 10.17188/1320522
title: Materials Data on MgCrSF5 (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: 10.17188/1320523
title: Materials Data on Zn2Ni3O8 by Materials Project

description: Ni3Zn2O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 tetrahedra.
DOI: 10.17188/1320524
title: Materials Data on ZnCrSF5 (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: 10.17188/1320525
title: Materials Data on VZnSF5 by Materials Project

description: VZnSF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with two equivalent ZnSF3 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.94–2.00 Å. In the second V5+ site, V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and a cornercorner with one ZnSF3 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.79–1.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one S2- and three F1- atoms to form distorted ZnSF3 tetrahedra that share corners with three VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. The Zn–S bond length is 2.29 Å. There are a spread of Zn–F bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one S2- and three F1- atoms. The Zn–S bond length is 2.29 Å. There are a spread of Zn–F bond distances ranging from 1.96–1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Zn2+, one S2-, and three F1- atoms. The S–S bond length is 2.00 Å. There are one shorter (3.17 Å) and two longer (3.32 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Zn2+, one S2-, and three F1- atoms. There are a spread of S–F bond distances ranging from 3.16–3.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ and one S2- atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one V5+, one Zn2+, and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V5+ and one S2- atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms.
DOI: 10.17188/1320526
title: Materials Data on MgVSF5 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: 10.17188/1320527
title: Materials Data on Zn3Sn2O7 (SG:36) 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: 10.17188/1320528
title: Materials Data on TiNb2Zn2O8 (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: 10.17188/1320529
title: Materials Data on MgTiO2 by Materials Project

description: MgTiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Ti2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing OMg3Ti2 trigonal bipyramids.
DOI: 10.17188/1320530
title: Materials Data on MgCrO2 by Materials Project

description: MgCrO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent CrO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one CrO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.99–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and an edgeedge with one CrO5 trigonal bipyramid. All Mg–O bond lengths are 1.98 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.19 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO4 tetrahedra, edges with two equivalent CrO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.09–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Cr2+ atoms to form distorted edge-sharing OMg3Cr2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1320531
title: Materials Data on Mg2Nb2AgO8 (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: 10.17188/1320532
title: Materials Data on Sr2YAlCo2O7 (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: 10.17188/1320533
title: Materials Data on MgWF4 by Materials Project

description: MgWF4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgWF4 sheet oriented in the (0, 2, -1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four F1- atoms. There is three shorter (1.94 Å) and one longer (1.95 Å) Mg–F bond length. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four F1- atoms. There is three shorter (1.94 Å) and one longer (1.95 Å) Mg–F bond length. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) W–F bond lengths. In the second W2+ site, W2+ is bonded in a square co-planar geometry to four F1- atoms. There are one shorter (2.15 Å) and three longer (2.16 Å) W–F bond lengths. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one W2+ atom.
DOI: 10.17188/1320534
title: Materials Data on Mg2Nb2SnO8 (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: 10.17188/1320536
title: Materials Data on Ca3Bi2O7 by Materials Project

description: Ca3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.76 Å. Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Bi4+ atom to form distorted OCa3Bi tetrahedra that share corners with six equivalent OCa3Bi tetrahedra and a cornercorner with one OCa2Bi2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi4+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent OCa3Bi tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids.
DOI: 10.17188/1320537
title: Materials Data on Sr2Y2Sn2O7 (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: 10.17188/1320538
title: Materials Data on Mg2Nb2TeO8 (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: 10.17188/1320539
title: Materials Data on Sr2GaW2O7 (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: 10.17188/1320540
title: Materials Data on Al2Sb2O7 (SG:227) 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: 10.17188/1320541
title: Materials Data on ZnCoF4 by Materials Project

description: CoZnF4 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 body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.09–2.34 Å. In the second Co2+ site, Co2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.08–2.34 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.10–2.29 Å. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.13–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra. In the second F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the third F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra. In the fourth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the fifth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the sixth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra. In the seventh F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of corner and edge-sharing FZn2Co2 tetrahedra. In the eighth F1- site, F1- is bonded to two Co2+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing FZn2Co2 tetrahedra.
DOI: 10.17188/1320542
title: Materials Data on Re2O7 by Materials Project

description: Re2O7 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Re2O7 sheets oriented in the (0, 1, 0) direction. Re7+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Re–O bond distances ranging from 1.74–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re7+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms.
DOI: 10.17188/1320543
title: Materials Data on MgTiF5 by Materials Project

description: MgTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 1.94–2.56 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–F bond distances ranging from 1.93–2.04 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1320544
title: Materials Data on Al2Sn2O7 (SG:227) 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: 10.17188/1320545
title: Materials Data on Mg2Nb2CoO8 (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: 10.17188/1320546
title: Materials Data on Nb2Zn2FeO8 (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: 10.17188/1320547
title: Materials Data on MgMnF4 (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