cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319320
title: Materials Data on CaTi4O8 by Materials Project

description: CaTi4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1319321
title: Materials Data on Al4(FeO4)3 by Materials Project

description: Al4(FeO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.78–1.97 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Al atom. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the third O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the seventh O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms.
DOI: 10.17188/1319322
title: Materials Data on FeO2 by Materials Project

description: FeO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three FeO2 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.93 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms.
DOI: 10.17188/1319323
title: Materials Data on Ca(NiO2)2 (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: 10.17188/1319324
title: Materials Data on CrP2O7 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: 10.17188/1319326
title: Materials Data on CaLa2Ti2Mn2O12 (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: 10.17188/1319328
title: Materials Data on MnO2 by Materials Project

description: MnO2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Mn–O bond distances ranging from 1.84–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn4+ atoms.
DOI: 10.17188/1319329
title: Materials Data on CaFeWO6 (SG:216) 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: 10.17188/1319331
title: Materials Data on Ti(BiO3)2 by Materials Project

description: Ti(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.80 Å) and four longer (1.94 Å) Ti–O bond length. Bi4+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi4+ atoms.
DOI: 10.17188/1319332
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There are a spread of Mo–O bond distances ranging from 1.77–2.21 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of Mo–O bond distances ranging from 1.77–2.21 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Mo–O bond distances ranging from 1.78–2.21 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.
DOI: 10.17188/1319333
title: Materials Data on Ti(BiO3)2 by Materials Project

description: Ti(BiO3)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.68 Å. Bi4+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, four equivalent Bi4+, and four equivalent O2- atoms. All O–O bond lengths are 2.70 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, two equivalent Bi4+, and one O2- atom.
DOI: 10.17188/1319334
title: Materials Data on BaCa(FeO2)4 (SG:162) 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: 10.17188/1319335
title: Materials Data on Ba2CaCr2F14 by Materials Project

description: Ba2CaCr2F14 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two Ba2CaCr2F14 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 1-coordinate geometry to two F1- atoms. There are one shorter (2.40 Å) and one longer (2.80 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.15–2.54 Å. Cr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.81–1.90 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Ca2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Cr4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Cr4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Cr4+ atom.
DOI: 10.17188/1319336
title: Materials Data on Ca(NiO2)2 (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: 10.17188/1319337
title: Materials Data on Ti4(FeO4)3 by Materials Project

description: Ti4(FeO4)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.97 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.99 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe+2.67+ atom.
DOI: 10.17188/1319338
title: Materials Data on Ca2Mn3O8 (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: 10.17188/1319339
title: Materials Data on Ca3Fe2(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: 10.17188/1319340
title: Materials Data on CaMn2O5 by Materials Project

description: CaMn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. In the third Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.84–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.85–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1319342
title: Materials Data on ZnCu4(SnSe4)2 by Materials Project

description: Cu4Zn(SnSe4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.45 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.43 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.64 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.
DOI: 10.17188/1319344
title: Materials Data on YNiO3 (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: 10.17188/1319345
title: Materials Data on CaNiWO6 by Materials Project

description: CaWNiO6 is trigonal omega-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Ni–O bond distances ranging from 1.92–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Ni4+ atom.