cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1302542
title: Materials Data on LiFe4(BO3)4 by Materials Project

description: LiFe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.09 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.10 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.06 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom.
DOI: 10.17188/1302543
title: Materials Data on Li2MnF4 by Materials Project

description: Li2MnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, corners with four equivalent MnF5 trigonal bipyramids, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.91–2.30 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, a cornercorner with one MnF5 trigonal bipyramid, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share a cornercorner with one LiF5 square pyramid, a cornercorner with one MnF5 trigonal bipyramid, edges with two LiF5 square pyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.92–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.04–2.71 Å. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with five LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, and corners with two equivalent MnF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.04–2.19 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Mn2+ atoms.
DOI: 10.17188/1302547
title: Materials Data on Li2Cr3P4(HO4)4 by Materials Project

description: Li2Cr3P4(HO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.49 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with five PO4 tetrahedra and edges with two CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.67 Å. 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 CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–74°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one P5+ atom.
DOI: 10.17188/1302551
title: Materials Data on Mn3SbO8 by Materials Project

description: Mn3SbO8 is trigonal omega-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent SbO6 octahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent SbO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.67+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+3.67+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.67+ and one Sb5+ atom.
DOI: 10.17188/1302560
title: Materials Data on LiSO3F by Materials Project

description: LiSO3F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiSO3F sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO3F tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.03 Å) Li–O bond length. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1302562
title: Materials Data on CoSbO4 by Materials Project

description: CoSbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.89 Å) and four longer (1.99 Å) Co–O bond length. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent SbO6 octahedra and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to two equivalent Co3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Co3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1302563
title: Materials Data on VCr3(PO4)6 by Materials Project

description: VCr3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) V–O bond length. There are three inequivalent Cr+4.33+ sites. In the first Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Cr–O bond length. In the second Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–O bond length. In the third Cr+4.33+ site, Cr+4.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.33+ and one P5+ atom.
DOI: 10.17188/1302564
title: Materials Data on LiVP3HO10 by Materials Project

description: LiVP3HO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.65 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.06 Å) V–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 two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom.
DOI: 10.17188/1302565
title: Materials Data on Cr3Ni(PO4)6 by Materials Project

description: Cr3Ni(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.92 Å. In the third Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Cr–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.02 Å) Ni–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 a cornercorner with one NiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom.
DOI: 10.17188/1302566
title: Materials Data on Hg2W2O7 by Materials Project

description: W2Hg2O7 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two W2Hg2O7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–31°. There are a spread of W–O bond distances ranging from 1.77–2.26 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.98 Å) Hg–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two W5+ and two Hg2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W5+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one W5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms.
DOI: 10.17188/1302568
title: Materials Data on V3Fe2CuO12 (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: 10.17188/1302570
title: Materials Data on Li2VO2 by Materials Project

description: Li2VO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six equivalent VO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with three equivalent VO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (1.98 Å) and one longer (2.05 Å) Li–O bond lengths. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent VO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All V–O bond lengths are 2.24 Å. O2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent V2+ atoms.
DOI: 10.17188/1302571
title: Materials Data on LiCr(PO3)3 by Materials Project

description: LiCr(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. Cr2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom.