cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319033
title: Materials Data on CaTi2S5 by Materials Project

description: CaTi2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.12 Å. Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.16–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted corner-sharing SCa2Ti2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom.
DOI: 10.17188/1319034
title: Materials Data on MgCr2S5 by Materials Project

description: MgCr2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.69–3.03 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.69–3.03 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.14–2.33 Å. In the second Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.33 Å. In the third Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.34 Å. In the fourth Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.34 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Cr4+ atoms to form distorted corner-sharing SMg2Cr2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mg2+ and two Cr4+ atoms to form distorted corner-sharing SMg2Cr2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom.
DOI: 10.17188/1319035
title: Materials Data on Ca(FeS2)2 by Materials Project

description: Ca(FeS2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with twelve FeS6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Ca–S bond lengths are 2.62 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.35 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six FeS6 octahedra. There are two shorter (2.34 Å) and four longer (2.35 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra. In the second S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra. In the third S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra. In the fourth S2- site, S2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra.
DOI: 10.17188/1319037
title: Materials Data on Al2(CuS2)3 (SG:122) 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: 10.17188/1319038
title: Materials Data on Ca5(MnN3)2 by Materials Project

description: Ca5(MnN3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.54 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.79 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.68 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.63 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–3.00 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.66–1.81 Å. In the second Mn4+ site, Mn4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.71–1.74 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Mn4+ atom. In the second N3- site, N3- is bonded to four Ca2+ and one Mn4+ atom to form NCa4Mn square pyramids that share corners with two equivalent NCa4Mn square pyramids, corners with two NCa4Mn trigonal bipyramids, edges with two equivalent NCa5Mn octahedra, and edges with two NCa4Mn trigonal bipyramids. In the third N3- site, N3- is bonded to five Ca2+ and one Mn4+ atom to form NCa5Mn octahedra that share corners with two equivalent NCa5Mn octahedra, edges with two equivalent NCa4Mn square pyramids, and edges with four NCa4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth N3- site, N3- is bonded to four Ca2+ and one Mn4+ atom to form distorted NCa4Mn trigonal bipyramids that share a cornercorner with one NCa4Mn square pyramid, corners with five NCa4Mn trigonal bipyramids, edges with two equivalent NCa5Mn octahedra, and an edgeedge with one NCa4Mn square pyramid. In the fifth N3- site, N3- is bonded to four Ca2+ and one Mn4+ atom to form distorted NCa4Mn trigonal bipyramids that share a cornercorner with one NCa4Mn square pyramid, corners with five NCa4Mn trigonal bipyramids, edges with two equivalent NCa5Mn octahedra, and an edgeedge with one NCa4Mn square pyramid. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and one Mn4+ atom.
DOI: 10.17188/1319039
title: Materials Data on Cu3(GeO3)4 by Materials Project

description: Cu3(GeO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ge–O bond lengths are 1.93 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1319040
title: Materials Data on Ba2Tl2Zn3Cr4O12 by Materials Project

description: (BaCrZnTlO4)2ZnCr2O4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCrZnTlO4 sheets oriented in the (0, 0, 1) direction and two ZnCr2O4 sheets oriented in the (0, 0, 1) direction. In each BaCrZnTlO4 sheet, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, corners with four equivalent CrO5 square pyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.61 Å) and four longer (2.79 Å) Ba–O bond lengths. Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent CrO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.92 Å) and four longer (1.99 Å) Cr–O bond length. Zn2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.15 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one BaO5 square pyramid, a cornercorner with one CrO5 square pyramid, edges with eight equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.44–3.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Cr3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr3+, and one Tl1+ atom. In each ZnCr2O4 sheet, Cr3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.95 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zn–O bond lengths are 2.40 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Cr3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319041
title: Materials Data on Sr8CaRe3(CuO6)4 (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: 10.17188/1319042
title: Materials Data on CaVBiO6 by Materials Project

description: CaVBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent VO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom.
DOI: 10.17188/1319044
title: Materials Data on Al5(FeO4)3 by Materials Project

description: Fe3Al5O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.86 Å) and two longer (1.96 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.99 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to one Fe3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded to one Fe3+ and three Al3+ atoms to form distorted edge-sharing OAl3Fe tetrahedra.
DOI: 10.17188/1319045
title: Materials Data on MgVBiO6 by Materials Project

description: MgVBiO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three equivalent VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.18 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MgO5 square pyramids. There are a spread of V–O bond distances ranging from 1.69–1.90 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Bi5+ atoms.
DOI: 10.17188/1319046
title: Materials Data on Al4(CoO4)3 (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: 10.17188/1319048
title: Materials Data on Al2(FeO3)3 (SG:33) 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: 10.17188/1319049
title: Materials Data on CaCr2(Si2O5)4 by Materials Project

description: CaCr2(Si2O5)4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.68 Å) Ca–O bond lengths. Cr3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cr–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cr3+, and one Si4+ atom.
DOI: 10.17188/1319050
title: Materials Data on CoO2 (SG:87) 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: 10.17188/1319052
title: Materials Data on YMoO3 by Materials Project

description: YMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.90 Å. Mo3+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 2.15–2.18 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 Mo3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Mo3+ atoms to form distorted corner-sharing OY2Mo2 trigonal pyramids.
DOI: 10.17188/1319053
title: Materials Data on ZnFeO3 by Materials Project

description: FeZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are three shorter (2.06 Å) and one longer (2.11 Å) Zn–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Fe and two equivalent Zn atoms to form distorted corner-sharing OZn2Fe2 tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Zn atom.
DOI: 10.17188/1319054
title: Materials Data on MgCuF5 by Materials Project

description: MgCuF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.65–2.48 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.63–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.69–2.44 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.81–2.40 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and two Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Cu3+ atom.
DOI: 10.17188/1319055
title: Materials Data on CaCoF5 (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