Materials Data on LiVOF2 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1295919· OSTI ID:1295919

LiVOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with seven VO2F4 octahedra and corners with two equivalent LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There is one shorter (1.96 Å) and one longer (2.03 Å) Li–O bond length. There is one shorter (1.92 Å) and one longer (1.93 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with seven VO3F3 octahedra and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–68°. There is one shorter (1.93 Å) and one longer (2.02 Å) Li–O bond length. There is one shorter (1.92 Å) and one longer (1.96 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with seven VO2F4 octahedra and corners with two equivalent LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There is one shorter (1.96 Å) and one longer (2.01 Å) Li–O bond length. There is one shorter (1.90 Å) and one longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with seven VO2F4 octahedra and corners with two equivalent LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven VO3F3 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–F bond distances ranging from 1.89–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with seven VO2F4 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. The Li–O bond length is 1.97 Å. There are a spread of Li–F bond distances ranging from 1.92–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven VO2F4 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Li–F bond distances ranging from 1.86–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven VO2F4 octahedra and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three VO3F3 octahedra. There is one shorter (1.90 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.00–2.19 Å. In the second V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with six LiO2F2 tetrahedra and edges with five VO2F4 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. There are a spread of V–F bond distances ranging from 2.04–2.26 Å. In the third V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with six LiO2F2 tetrahedra and edges with five VO2F4 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. There are a spread of V–F bond distances ranging from 2.05–2.26 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three VO3F3 octahedra. There is one shorter (1.90 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.00–2.19 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three VO4F2 octahedra. The V–O bond length is 1.93 Å. There are a spread of V–F bond distances ranging from 1.94–2.15 Å. In the sixth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with five VOF5 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. There are one shorter (2.08 Å) and one longer (2.35 Å) V–F bond lengths. In the seventh V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with six LiO2F2 tetrahedra and edges with five VOF5 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.04 Å. There are a spread of V–F bond distances ranging from 2.07–2.17 Å. In the eighth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three VO4F2 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.13 Å. There are a spread of V–F bond distances ranging from 2.02–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form corner-sharing OLiV3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form corner-sharing OLiV3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form corner-sharing OLiV3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form corner-sharing OLiV3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1295919
• Report Number(s): mp-765336
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-O-V
LiVOF2
crystal structure