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Title: Materials Data on LiVOF3 by Materials Project

Abstract

LiVOF3 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 in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.90 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.95 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.87 Å) and two longer (1.88 Å) Li–F bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.52 Å. In the seventh Li1+more » site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with three VO2F4 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. The Li–O bond length is 2.25 Å. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There is one shorter (1.71 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.13 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is one shorter (1.72 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.11 Å. In the third V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is one shorter (1.70 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is one shorter (1.71 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the fifth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is one shorter (1.71 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There is one shorter (1.71 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.08 Å. In the seventh V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.11 Å. In the eighth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and an edgeedge with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There is one shorter (1.71 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-850913
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiVOF3; F-Li-O-V
OSTI Identifier:
1308822
DOI:
https://doi.org/10.17188/1308822

Citation Formats

The Materials Project. Materials Data on LiVOF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308822.
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The Materials Project. Materials Data on LiVOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1308822
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The Materials Project. 2020. "Materials Data on LiVOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1308822. https://www.osti.gov/servlets/purl/1308822. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1308822,
title = {Materials Data on LiVOF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVOF3 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 in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.90 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.95 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.87 Å) and two longer (1.88 Å) Li–F bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.52 Å. In the seventh Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with three VO2F4 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. The Li–O bond length is 2.25 Å. There are a spread of Li–F bond distances ranging from 1.83–1.93 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.94 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There is one shorter (1.71 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.13 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is one shorter (1.72 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.11 Å. In the third V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is one shorter (1.70 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is one shorter (1.71 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the fifth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There is one shorter (1.71 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.12 Å. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There is one shorter (1.71 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.08 Å. In the seventh V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.87–2.11 Å. In the eighth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and an edgeedge with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There is one shorter (1.71 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two V4+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom.},
doi = {10.17188/1308822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1308822
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