cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300009
title: Materials Data on LiCr10O15 by Materials Project

description: LiCr10O15 is Ilmenite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.60 Å. There are three inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.02–2.32 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.96–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr+2.90+ atoms to form distorted OLiCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OLiCr3 tetrahedra, corners with four equivalent OCr4 trigonal pyramids, and an edgeedge with one OCr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+2.90+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.90+ atoms. In the fourth O2- site, O2- is bonded to four Cr+2.90+ atoms to form OCr4 trigonal pyramids that share corners with two equivalent OLiCr3 tetrahedra, a cornercorner with one OCr4 trigonal pyramid, an edgeedge with one OCr6 octahedra, and an edgeedge with one OCr4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to four Cr+2.90+ atoms. In the sixth O2- site, O2- is bonded to six Cr+2.90+ atoms to form OCr6 octahedra that share corners with two equivalent OLiCr3 tetrahedra, edges with two equivalent OLiCr3 tetrahedra, and edges with four equivalent OCr4 trigonal pyramids.
DOI: 10.17188/1300010
title: Materials Data on Li2Co(Si2O5)2 by Materials Project

description: Li2Co(Si2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.69 Å. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five SiO4 tetrahedra and an edgeedge with one CoO5 square pyramid. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. There are four 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 CoO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO5 square pyramids and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one Si4+ atom.
DOI: 10.17188/1300011
title: Materials Data on LiCr2O4 by Materials Project

description: LiCr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.02 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.
DOI: 10.17188/1300014
title: Materials Data on LiCr2O5 by Materials Project

description: LiCr2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–O bond distances ranging from 1.62–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+4.50+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+4.50+ atoms.
DOI: 10.17188/1300015
title: Materials Data on Li4CrO5 by Materials Project

description: Li4CrO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one CrO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two equivalent CrO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent CrO5 trigonal bipyramids, corners with five LiO5 trigonal bipyramids, an edgeedge with one CrO5 trigonal bipyramid, and edges with five LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. Cr6+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with eight LiO5 trigonal bipyramids and edges with six LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.74–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr6+ atom to form a mixture of edge and corner-sharing OLi4Cr trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr6+ atom to form a mixture of edge and corner-sharing OLi4Cr trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Cr6+ atom to form a mixture of edge and corner-sharing OLi4Cr trigonal bipyramids.
DOI: 10.17188/1300016
title: Materials Data on Li2MnAl2O6 by Materials Project

description: Li2MnAl2O6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six equivalent AlO6 octahedra. There is two shorter (1.91 Å) and four longer (1.97 Å) Mn–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn4+, and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+ and two equivalent Al3+ atoms.
DOI: 10.17188/1300017
title: Materials Data on Mn3TeO6 by Materials Project

description: Mn3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TeO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–43°. There are three shorter (2.14 Å) and three longer (2.33 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.38 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent MnO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are three shorter (2.13 Å) and three longer (2.34 Å) Mn–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–43°. There is three shorter (1.96 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn2+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Mn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMn3Te trigonal pyramids.
DOI: 10.17188/1300018
title: Materials Data on Li3AlFeO5 by Materials Project

description: Li3FeAlO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.03 Å) Li–O bond lengths. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.77–1.91 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent Al atoms to form corner-sharing OLi2Al2 tetrahedra. In the second O site, O is bonded to three Li and one Fe atom to form corner-sharing OLi3Fe tetrahedra. In the third O site, O is bonded to three Li and one Fe atom to form corner-sharing OLi3Fe tetrahedra. In the fourth O site, O is bonded to two equivalent Li, one Fe, and one Al atom to form corner-sharing OLi2AlFe tetrahedra. In the fifth O site, O is bonded to two Li, one Fe, and one Al atom to form corner-sharing OLi2AlFe tetrahedra.
DOI: 10.17188/1300019
title: Materials Data on Ga2WO6 by Materials Project

description: WGa2O6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with six equivalent WO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ga–O bond distances ranging from 1.95–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent WO6 octahedra, corners with six GaO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ga–O bond distances ranging from 1.95–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Ga3+ atoms.
DOI: 10.17188/1300021
title: Materials Data on Li6Cr2O7 by Materials Project

description: Li6Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with six LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent CrO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent CrO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent CrO6 octahedra, corners with four LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent CrO6 octahedra, edges with three LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with seven LiO5 square pyramids, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Cr–O bond distances ranging from 1.83–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form OLi4Cr2 octahedra that share corners with six equivalent OLi5Cr octahedra and edges with ten OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. In the third O2- site, O2- is bonded to five Li1+ and one Cr4+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–20°.
DOI: 10.17188/1300022
title: Materials Data on Rb3PbO3 by Materials Project

description: Rb3PbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to four O atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent PbO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.80–3.08 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.43 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.30 Å. Pb is bonded to four O atoms to form PbO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one PbO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six Rb and one Pb atom. In the second O site, O is bonded in a 6-coordinate geometry to four Rb and two equivalent Pb atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Rb and one Pb atom.
DOI: 10.17188/1300024
title: Materials Data on CrPO4F by Materials Project

description: CrPO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.94 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) Cr–F bond length. In the second Cr4+ site, Cr4+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.93 Å) and two longer (1.95 Å) Cr–O bond length. There is one shorter (1.94 Å) and one longer (1.95 Å) Cr–F bond length. 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 four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There is two shorter (1.54 Å) and two 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 four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Cr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms.