cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318345
title: Materials Data on CaCoSi2O7 by Materials Project

description: CaCoSi2O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.87 Å) Co–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Co4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1318346
title: Materials Data on Al(CuO2)3 by Materials Project

description: Al(CuO2)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al(CuO2)3 sheet oriented in the (0, 1, 0) direction. there are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.78 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.78 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.78 Å) Cu–O bond length. In the fifth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) Cu–O bond length. In the sixth Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) Cu–O bond length. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is one shorter (1.89 Å) and five longer (1.90 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.90 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1318349
title: Materials Data on Ba3Al4(Sb2O7)3 by Materials Project

description: Ba3Al4(Sb2O7)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.05 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SbO4 tetrahedra and an edgeedge with one SbO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SbO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. There are three inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.88–1.94 Å. In the second Sb4+ site, Sb4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.00 Å. In the third Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Sb4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Sb4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb4+ atom.
DOI: 10.17188/1318350
title: Materials Data on CoP2O7 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318352
title: Materials Data on TiO2 (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: 10.17188/1318354
title: Materials Data on Ba2Sn3O7 (SG:47) 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: 10.17188/1318355
title: Materials Data on Mg3Bi2(PO6)2 by Materials Project

description: Mg3Bi2(PO6)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.97–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three PO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.26 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO5 square pyramids and a cornercorner with one MgO5 trigonal bipyramid. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Bi4+ atoms to form distorted edge-sharing OMg2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1318356
title: Materials Data on Mg3Bi2(AsO6)2 by Materials Project

description: Mg3Bi2(AsO6)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three AsO4 tetrahedra and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.97–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three AsO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. There are one shorter (2.02 Å) and four longer (2.07 Å) Mg–O bond lengths. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.26 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.26 Å) Bi–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three MgO5 square pyramids and a cornercorner with one MgO5 trigonal bipyramid. There is three shorter (1.71 Å) and one longer (1.72 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two Bi4+ atoms to form distorted edge-sharing OMg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.
DOI: 10.17188/1318357
title: Materials Data on MgBiPO6 by Materials Project

description: MgBiPO6 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 PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. Bi5+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom.
DOI: 10.17188/1318359
title: Materials Data on MgBiAsO6 by Materials Project

description: MgBiAsO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.37 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.23 Å) and three longer (2.34 Å) Bi–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.
DOI: 10.17188/1318360
title: Materials Data on Ba2AlNi3O8 (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: 10.17188/1318361
title: Materials Data on CaTi2Fe2(PO4)6 by Materials Project

description: CaTi2Fe2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.42 Å) Ca–O bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.09 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Ti–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) Fe–O bond lengths. 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 TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Ti, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.
DOI: 10.17188/1318362
title: Materials Data on V2O5 (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: 10.17188/1318363
title: Materials Data on CaV2O6 by Materials Project

description: Ca(VO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent V5+ atoms.
DOI: 10.17188/1318364
title: Materials Data on LaTiCrO6 by Materials Project

description: LaTiCrO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.46–3.03 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Cr–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ti4+, and one Cr5+ atom.
DOI: 10.17188/1318365
title: Materials Data on CaCr2F10 by Materials Project

description: CaCr2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Cr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Cr4+ atom.
DOI: 10.17188/1318367
title: Materials Data on CaFe2(SiO3)4 (SG:5) 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