cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318216
title: Materials Data on FeO2 by Materials Project

description: FeO2 is trigonal omega-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two FeO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is three shorter (1.92 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Fe atoms.
DOI: 10.17188/1318217
title: Materials Data on MnO2 (SG:166) 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: 10.17188/1318218
title: Materials Data on CrO2 by Materials Project

description: CrO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CrO2 sheets oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1318219
title: Materials Data on NiO2 (SG:166) 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: 10.17188/1318220
title: Materials Data on NiO2 (SG:166) 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: 10.17188/1318221
title: Materials Data on CrO3 by Materials Project

description: CrO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1318222
title: Materials Data on YCrO3 (SG:221) 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: 10.17188/1318223
title: Materials Data on BaYSn4O7 (SG:186) 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: 10.17188/1318224
title: Materials Data on ZnCr2O4 (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: 10.17188/1318225
title: Materials Data on CaCrF6 (SG:148) 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: 10.17188/1318226
title: Materials Data on YMnO3 (SG:194) 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: 10.17188/1318227
title: Materials Data on MgCrF6 (SG:148) 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: 10.17188/1318228
title: Materials Data on ZnCrF6 (SG:148) 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: 10.17188/1318229
title: Materials Data on CaCr2O4 (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: 10.17188/1318230
title: Materials Data on MnO2 (SG:194) 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: 10.17188/1318231
title: Materials Data on CaMnO3 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318232
title: Materials Data on CaV2O4 by Materials Project

description: CaV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ca–O bond distances ranging from 2.19–2.21 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.07 Å) and two longer (2.12 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.07–2.10 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) V–O bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra.
DOI: 10.17188/1318233
title: Materials Data on CoO2 (SG:194) 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: 10.17188/1318234
title: Materials Data on CaMn2O4 (SG:141) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318242
title: Materials Data on CrCuN6Cl5 by Materials Project

description: Cr(N2Cl)3CuCl2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of four copper chloride molecules and one Cr(N2Cl)3 framework. In the Cr(N2Cl)3 framework, Cr6+ is bonded in a hexagonal planar geometry to six equivalent N+0.33- atoms. All Cr–N bond lengths are 1.83 Å. N+0.33- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.27 Å. Cl1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent N+0.33- atoms.
DOI: 10.17188/1318243
title: Materials Data on Pr(NO5)3 by Materials Project

description: Pr(NO4)2NO3(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, two nitric acid molecules, and two Pr(NO4)2 clusters. In each Pr(NO4)2 cluster, Pr is bonded in a 1-coordinate geometry to one N and four O atoms. The Pr–N bond length is 2.10 Å. There are a spread of Pr–O bond distances ranging from 1.91–2.92 Å. There are two inequivalent N sites. In the first N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 0.89–1.46 Å. In the second N site, N is bonded in a distorted rectangular see-saw-like geometry to one Pr and three O atoms. There are a spread of N–O bond distances ranging from 0.88–1.83 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Pr and one O atom. The O–O bond length is 0.99 Å. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Pr and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom.
DOI: 10.17188/1318244
title: Materials Data on ZnP2NO9 by Materials Project

description: Zn(PO4)2NO crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nitroxyl molecules and one Zn(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Zn(PO4)2 sheet, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.76 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1318245
title: Materials Data on Sn3PO6 by Materials Project

description: Sn3PO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.26 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.43 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.33+ and one P5+ atom.
DOI: 10.17188/1318246
title: Materials Data on Ca(CoO2)2 by Materials Project

description: CaCo2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Ca–O bond lengths are 2.20 Å. Co3+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent CoO6 octahedra. There are four shorter (1.91 Å) and two longer (2.39 Å) Co–O bond lengths. O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co3+ atoms.
DOI: 10.17188/1318247
title: Materials Data on CaMn(SiO3)2 (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: 10.17188/1318248
title: Materials Data on Ca2Mn2O5 (SG:55) 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: 10.17188/1318249
title: Materials Data on Ca2MnSbO6 (SG:11) 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: 10.17188/1318250
title: Materials Data on Mn(SiO3)2 (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: 10.17188/1318251
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two VO2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms.
DOI: 10.17188/1318252
title: Materials Data on CaSi2NiO6 (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: 10.17188/1318253
title: Materials Data on Ca3Mn2O7 (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: 10.17188/1318254
title: Materials Data on CrO2 by Materials Project

description: CrO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is two shorter (1.70 Å) and two longer (1.80 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.
DOI: 10.17188/1318255
title: Materials Data on CoO2 (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: 10.17188/1318256
title: Materials Data on NiS2 by Materials Project

description: NiS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiS2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ni4+ atoms.
DOI: 10.17188/1318257
title: Materials Data on TiO2 by Materials Project

description: TiO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TiO2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1318258
title: Materials Data on Ba2YMo3O8 (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: 10.17188/1318259
title: Materials Data on Mn2ZnO4 by Materials Project

description: ZnMn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.06 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.02 Å. O2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OMn3Zn trigonal pyramids.
DOI: 10.17188/1318260
title: Materials Data on CaFeF5 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318261
title: Materials Data on CaFe(SiO3)2 (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: 10.17188/1318262
title: Materials Data on Mg3V2(SiO4)3 (SG:230) 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: 10.17188/1318263
title: Materials Data on Mg(CoO2)2 (SG:59) 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: 10.17188/1318264
title: Materials Data on BaAlSn4O7 (SG:186) 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: 10.17188/1318265
title: Materials Data on Ca2NiWO6 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations