cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318977
title: Materials Data on CaCrO2 by Materials Project

description: CaCrO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent CaO4 tetrahedra, corners with two equivalent CrO5 trigonal bipyramids, edges with two equivalent CaO5 trigonal bipyramids, and a faceface with one CrO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.23–2.38 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with two equivalent CaO4 tetrahedra, corners with four equivalent CaO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.29 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 (2.00 Å) and two longer (2.17 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 CaO4 tetrahedra, corners with two equivalent CaO5 trigonal bipyramids, an edgeedge with one CaO4 tetrahedra, edges with two equivalent CrO5 trigonal bipyramids, and a faceface with one CaO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.08–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Cr2+ atoms to form distorted OCaCr3 tetrahedra that share corners with two equivalent OCaCr3 tetrahedra, corners with four equivalent OCa3Cr2 trigonal bipyramids, and edges with three OCa3Cr2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cr2+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent Cr2+ atoms to form distorted OCa3Cr2 trigonal bipyramids that share corners with four equivalent OCaCr3 tetrahedra, corners with three equivalent OCa3Cr2 trigonal bipyramids, an edgeedge with one OCaCr3 tetrahedra, and edges with three OCa3Cr2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Ca2+ and two equivalent Cr2+ atoms to form distorted OCa3Cr2 trigonal bipyramids that share corners with three equivalent OCa3Cr2 trigonal bipyramids, edges with two equivalent OCaCr3 tetrahedra, and edges with three OCa3Cr2 trigonal bipyramids.
DOI: 10.17188/1318979
title: Materials Data on Ba2Ca3Mn4Tl2O12 (SG:139) 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: 10.17188/1318980
title: Materials Data on MnN by Materials Project

description: MnN crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five N3- atoms to form distorted MnN5 trigonal bipyramids that share corners with six equivalent MnN4 tetrahedra, corners with four equivalent MnN5 trigonal bipyramids, edges with two equivalent MnN4 tetrahedra, and edges with four equivalent MnN5 trigonal bipyramids. There are a spread of Mn–N bond distances ranging from 1.90–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to four N3- atoms to form MnN4 tetrahedra that share corners with four equivalent MnN4 tetrahedra, corners with six equivalent MnN5 trigonal bipyramids, and edges with two equivalent MnN5 trigonal bipyramids. There are a spread of Mn–N bond distances ranging from 1.74–1.96 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to six Mn3+ atoms.
DOI: 10.17188/1318981
title: Materials Data on Mg2FeSbO6 by Materials Project

description: Mg2FeSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.72 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.71 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Fe3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Fe3+ atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Fe2 trigonal pyramids.
DOI: 10.17188/1318982
title: Materials Data on TaF5 by Materials Project

description: TaF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaF5 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to eight F1- atoms to form a mixture of corner and edge-sharing TaF8 hexagonal bipyramids. There are a spread of Ta–F bond distances ranging from 1.87–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1318983
title: Materials Data on CuN by Materials Project

description: CuN crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of two CuN ribbons oriented in the (1, 0, 1) direction. Cu3+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Cu–N bond length. N3- is bonded in a linear geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1318984
title: Materials Data on Ca(WN)2 by Materials Project

description: Ca(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(WN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form distorted corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.33 Å. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.92 Å. N3- is bonded to two equivalent Ca2+ and two equivalent W2+ atoms to form corner-sharing NCa2W2 tetrahedra.
DOI: 10.17188/1318985
title: Materials Data on YAgO3 by Materials Project

description: YAgO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.90 Å. Ag3+ is bonded to six O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ag–O bond distances ranging from 2.07–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Ag3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ag3+ atoms to form distorted corner-sharing OY2Ag2 trigonal pyramids.
DOI: 10.17188/1318986
title: Materials Data on Sb2O5 by Materials Project

description: Sb2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sb5+ is bonded to five O2- atoms to form distorted corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.92–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1318987
title: Materials Data on MgP2WO7 (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: 10.17188/1318988
title: Materials Data on TiN (SG:225) 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: 10.17188/1318989
title: Materials Data on TiAlF5 (SG:71) 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: 10.17188/1318990
title: Materials Data on Zn(FeN)2 by Materials Project

description: Zn(FeN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(FeN)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.77 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.18 Å. N3- is bonded in a see-saw-like geometry to two equivalent Fe2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318991
title: Materials Data on Mg2Bi3O8 by Materials Project

description: Mg2Bi3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.57 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are four shorter (2.37 Å) and two longer (2.44 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Bi4+ atoms.
DOI: 10.17188/1318992
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.83–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1318993
title: Materials Data on Ba2Tl2Zn3(FeO3)4 (SG:139) 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: 10.17188/1318994
title: Materials Data on YCuO3 by Materials Project

description: YCuO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.63 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Cu–O bond distances ranging from 1.95–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Cu–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu3+ atoms to form distorted corner-sharing OY2Cu2 trigonal pyramids.
DOI: 10.17188/1318995
title: Materials Data on AlSnF5 (SG:71) 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: 10.17188/1318996
title: Materials Data on Zn(NiN)2 by Materials Project

description: Zn(NiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(NiN)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.75 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.15 Å. N3- is bonded in a see-saw-like geometry to two equivalent Ni2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318997
title: Materials Data on Ba2Cr3O7 (SG:25) 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: 10.17188/1318998
title: Materials Data on SnN by Materials Project

description: SnN is beta beryllia-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.18–2.32 Å. In the second Sn3+ site, Sn3+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.19–2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn3+ atoms to form corner-sharing NSn4 tetrahedra. In the second N3- site, N3- is bonded to four Sn3+ atoms to form corner-sharing NSn4 tetrahedra.
DOI: 10.17188/1318999
title: Materials Data on CaBiF5 by Materials Project

description: CaBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Ca–F bond distances ranging from 2.21–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four BiF6 octahedra, edges with two BiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Ca–F bond distances ranging from 2.22–2.81 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.24–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Bi–F bond distances ranging from 2.23–2.32 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Bi3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Bi3+ atom.
DOI: 10.17188/1319000
title: Materials Data on CoN (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: 10.17188/1319001
title: Materials Data on FeN (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: 10.17188/1319002
title: Materials Data on MgMoF6 by Materials Project

description: MgMoF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mg–F bond lengths are 2.01 Å. Mo4+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mo–F bond lengths are 2.00 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo4+ atom.
DOI: 10.17188/1319003
title: Materials Data on CoF4 by Materials Project

description: CoF4 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two CoF4 clusters. Co4+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Co–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to one Co4+ atom.
DOI: 10.17188/1319004
title: Materials Data on Ca2Sb3O8 by Materials Project

description: Ca2Sb3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.58 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 two shorter (2.04 Å) and four longer (2.05 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 2.10–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Sb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Ca and three Sb atoms. In the third O site, O is bonded to two equivalent Ca and two Sb atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra.
DOI: 10.17188/1319005
title: Materials Data on SbF5 by Materials Project

description: SbF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two SbF5 sheets oriented in the (0, 0, 1) direction. Sb5+ is bonded to eight F1- atoms to form a mixture of distorted edge and corner-sharing SbF8 hexagonal bipyramids. There are a spread of Sb–F bond distances ranging from 1.88–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1319006
title: Materials Data on FeF4 by Materials Project

description: FeF4 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluoroiron molecules. Fe is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.76 Å) and two longer (1.77 Å) Fe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a single-bond geometry to one Fe atom. In the third F site, F is bonded in a single-bond geometry to one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Fe atom.