cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301322
title: Materials Data on LiCoPO4 by Materials Project

description: LiCoPO4 crystallizes in the monoclinic P2_1/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 corners with three equivalent CoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.16 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.49 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.97–2.01 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 CoO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one P5+ atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom.
DOI: 10.17188/1301324
title: Materials Data on Li8TiO6 by Materials Project

description: Li8TiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.09 Å) Li–O bond lengths. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.83 Å) and one longer (1.86 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form corner-sharing OLi4Ti trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.
DOI: 10.17188/1301328
title: Materials Data on Li6Mn(BO3)3 by Materials Project

description: Li6Mn(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.82–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.54 Å. In the fourth 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 1.97–2.54 Å. In the fifth 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 2.01–2.45 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.97 Å) Li–O bond length. Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 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 1.36–1.41 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 1.36–1.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one B3+ atom.
DOI: 10.17188/1301329
title: Materials Data on MnZnO3 by Materials Project

description: ZnMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mn4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OMn2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1301330
title: Materials Data on Y2W2O9 by Materials Project

description: Y2W2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.20 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Y3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OY3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OY3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom.
DOI: 10.17188/1301331
title: Materials Data on FePO4F by Materials Project

description: FePO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 1.99 Å. In the second Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–O bond lengths are 2.00 Å. Both Fe–F bond lengths are 1.97 Å. 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 four FeO4F2 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. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 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 Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Fe atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two Fe atoms.
DOI: 10.17188/1301332
title: Materials Data on LaSCl by Materials Project

description: LaSCl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) La–S bond lengths. There are two shorter (2.97 Å) and two longer (3.23 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted edge-sharing LaS4Cl2 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.82 Å) La–S bond lengths. Both La–Cl bond lengths are 2.98 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of La–S bond distances ranging from 2.81–2.92 Å. There are a spread of La–Cl bond distances ranging from 2.81–3.11 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of La–S bond distances ranging from 2.81–2.91 Å. There are a spread of La–Cl bond distances ranging from 2.90–3.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing SLa4 tetrahedra. In the second S2- site, S2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing SLa4 tetrahedra. In the third S2- site, S2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing SLa4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1301334
title: Materials Data on Li3Ti(Si2O5)3 by Materials Project

description: Li3Ti(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.78 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.13 Å. There are three 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 TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are nine 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent 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 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom.
DOI: 10.17188/1301335
title: Materials Data on SmCuO3 by Materials Project

description: SmCuO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sm3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.34 Å) and six longer (2.70 Å) Sm–O bond lengths. Cu3+ is bonded to six equivalent O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1301336
title: Materials Data on CrO3 by Materials Project

description: CrO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four CrO3 ribbons oriented in the (0, 0, 1) direction. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.58–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1301337
title: Materials Data on Li6CrO4 by Materials Project

description: Li6CrO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CrO4 tetrahedra, corners with four LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, an edgeedge with one CrO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are two shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CrO4 tetrahedra, corners with four LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, an edgeedge with one CrO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are two shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with eight LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There is two shorter (1.90 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with eight LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There is two shorter (1.90 Å) and two longer (1.97 Å) Li–O bond length. Cr2+ is bonded to four O2- atoms to form distorted CrO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with four LiO4 trigonal pyramids. All Cr–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cr pentagonal bipyramids. In the second O2- site, O2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cr pentagonal bipyramids. In the third O2- site, O2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cr pentagonal bipyramids.
DOI: 10.17188/1301341
title: Materials Data on Nd2V2O7 by Materials Project

description: Nd2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent VO6 octahedra. There are two shorter (2.24 Å) and six longer (2.56 Å) Nd–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All V–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1301342
title: Materials Data on Li2VO2F3 by Materials Project

description: Li2VO2F3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Li–O bond lengths are 2.09 Å. There are one shorter (1.98 Å) and one longer (2.12 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four equivalent O2- and one F1- atom. There are two shorter (2.00 Å) and two longer (2.44 Å) Li–O bond lengths. The Li–F bond length is 1.88 Å. V5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–O bond lengths are 1.68 Å. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. O2- is bonded in a 4-coordinate geometry to three Li1+ and one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V5+ atom.