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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Carbon decorated Li 3 V 2 (PO 4 ) 3 for high-rate lithium-ion batteries: Electrochemical performance and charge compensation mechanism

Fast charging and high-power delivering batteries are highly demanded in mobile electronics, electric vehicles and grid energy storage, but there are full of challenges. The star-material Li 3 V 2 (PO 4 ) 3 is demonstrated as a promising high-rate cathode material meeting the above requirements. Herein, we report the carbon decorated Li 3 V 2 (PO 4 ) 3 (LVP/C) cathode prepared via a facile method, which displays a remarkable high-rate capability and long-term cycling performance. Briefly, the prepared LVP/C delivers a high discharge capacity of 122 mAh g -1 (~93% of the theoretical capacity) at a high rate up to 20 C and a superior capacity retention of 87.1% after 1000 cycles. Importantly, by applying a combination of X-ray absorption spectroscopy and full-range mapping of resonant inelastic X-ray scattering, we clearly elucidate the structural and chemical evolutions of LVP upon various potentials and cycle numbers. Furthermore, we show unambiguous spectroscopic evidences that the evolution of the hybridization strength between V and O in LVP/C as a consequence of lithiation/delithiation is highly reversible both in the bulk and on the surface during the discharge-charge processes even over extended cycles, which should be responsible for the remarkable electrochemical performance of LVP/C. Our present study provides not only an effective synthesis strategy but also deeper insights into the surface and bulk electrochemical reaction mechanism of LVP, which should be beneficial for the further design of high-performance LVP electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Li3V2(CO3)4 by Materials Project

Li3V2(CO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.03–2.51 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.90–1.99 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 1.93–2.34 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.23 Å. In the second V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.14 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+2.50+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(FeO4)2 by Materials Project

Li3V2(FeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.21 Å) and two longer (2.28 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Fe–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two V+3.50+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with nine OLi2VFe2 square pyramids, edges with four equivalent OLi3V2Fe octahedra, and edges with four OLi2VFe2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, one V+3.50+, and two Fe3+ atoms to form OLi2VFe2 square pyramids that share corners with nine OLi2VFe2 square pyramids, edges with four equivalent OLi3V2Fe octahedra, and edges with four OLi2VFe2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one V+3.50+, and two Fe3+ atoms to form OLi2VFe2 square pyramids that share corners with nine OLi2VFe2 square pyramids, edges with four equivalent OLi3V2Fe octahedra, and edges with four OLi2VFe2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+, two V+3.50+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi2VFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(O2F)2 by Materials Project

Li3V2(O2F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.32–2.51 Å. There are a spread of Li–F bond distances ranging from 1.90–1.99 Å. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.34–2.49 Å. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.54 Å. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.57 Å. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.31 Å) and one longer (2.41 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.29–2.36 Å. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.22–2.46 Å. There are a spread of Li–F bond distances ranging from 1.90–2.02 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.56 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three LiO3F3 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–O bond distances ranging from 2.25–2.38 Å. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with five OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with three OLi2V3 square pyramids, edges with four OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with two OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the third O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share a cornercorner with one FLi5 square pyramid, corners with five OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with two equivalent FLi5 trigonal bipyramids, corners with two equivalent OLiV3 trigonal pyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with six OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to one Li1+ and three V+3.50+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with five OLi2V3 square pyramids, edges with three OLi3V3 octahedra, and edges with two OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with three OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, corners with two equivalent FLi5 trigonal bipyramids, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with two equivalent FLi5 square pyramids, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with three OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the ninth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share a cornercorner with one FLi5 square pyramid, corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two equivalent OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with seven OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with two OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with three OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. In the twelfth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with three OLi3V3 octahedra, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with two OLi3V3 octahedra, edges with two OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–28°. In the second F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the third F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share corners with five OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with two equi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(OF)4 by Materials Project

Li3V2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.54 Å. There is one shorter (1.83 Å) and one longer (1.86 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are two shorter (1.95 Å) and one longer (2.23 Å) Li–O bond lengths. There are one shorter (1.90 Å) and one longer (2.15 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.53 Å. There are a spread of Li–F bond distances ranging from 1.84–2.43 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–O bond distances ranging from 1.68–2.31 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. There is one shorter (1.86 Å) and one longer (1.98 Å) V–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Li1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded to three Li1+ and one V+4.50+ atom to form distorted OLi3V trigonal pyramids that share corners with two equivalent FLi3V tetrahedra and corners with two equivalent OLi3V trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one V+4.50+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.50+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one V+4.50+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra and corners with two equivalent OLi3V trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(OF)4 by Materials Project

Li3V2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO4F2 octahedra, edges with three VO4F2 octahedra, and a faceface with one VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. The Li–F bond length is 1.93 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.46 Å. There are a spread of Li–F bond distances ranging from 1.98–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.39 Å. There are a spread of Li–F bond distances ranging from 1.85–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.42 Å. There are a spread of Li–F bond distances ranging from 1.98–2.33 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.37 Å. There are a spread of Li–F bond distances ranging from 1.86–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO4F2 octahedra, edges with three VO4F2 octahedra, and a faceface with one VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Li–O bond distances ranging from 2.01–2.14 Å. The Li–F bond length is 1.94 Å. There are four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with four VO4F2 octahedra, edges with two equivalent LiO5F octahedra, and a faceface with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of V–O bond distances ranging from 1.72–2.17 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with two equivalent LiO5F octahedra, corners with four VO4F2 octahedra, and an edgeedge with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.73–2.21 Å. Both V–F bond lengths are 1.96 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with four VO4F2 octahedra, edges with two equivalent LiO5F octahedra, and a faceface with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of V–O bond distances ranging from 1.71–2.21 Å. There is one shorter (1.97 Å) and one longer (2.02 Å) V–F bond length. In the fourth V+4.50+ site, V+4.50+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with two equivalent LiO5F octahedra, corners with four VO4F2 octahedra, and an edgeedge with one LiO5F octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.72–2.22 Å. Both V–F bond lengths are 2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V+4.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V+4.50+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.50+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+4.50+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+4.50+ atom. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+4.50+ atom.

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