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Title: Materials Data on Li2VF6 by Materials Project

Abstract

Li2VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Li–F bond distances ranging from 1.94–2.46 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–F bond distances ranging from 1.87–1.94 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 1.94–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedramore » tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the eighth 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 1.95–2.60 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.44 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Li–F bond distances ranging from 1.95–2.48 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of Li–F bond distances ranging from 1.89–1.99 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of V–F bond distances ranging from 1.80–1.99 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF4 tetrahedra and an edgeedge with one LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.82–2.00 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of V–F bond distances ranging from 1.83–1.94 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.84–1.95 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF4 tetrahedra and an edgeedge with one LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 1.83–1.94 Å. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two 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 3-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.« less

Publication Date:
Other Number(s):
mp-764802
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2VF6; F-Li-V
OSTI Identifier:
1295315
DOI:
10.17188/1295315

Citation Formats

The Materials Project. Materials Data on Li2VF6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1295315.
The Materials Project. Materials Data on Li2VF6 by Materials Project. United States. doi:10.17188/1295315.
The Materials Project. 2017. "Materials Data on Li2VF6 by Materials Project". United States. doi:10.17188/1295315. https://www.osti.gov/servlets/purl/1295315. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1295315,
title = {Materials Data on Li2VF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Li–F bond distances ranging from 1.94–2.46 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–F bond distances ranging from 1.87–1.94 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 1.94–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the eighth 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 1.95–2.60 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.44 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Li–F bond distances ranging from 1.95–2.48 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of Li–F bond distances ranging from 1.89–1.99 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of V–F bond distances ranging from 1.80–1.99 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF4 tetrahedra and an edgeedge with one LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.82–2.00 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of V–F bond distances ranging from 1.83–1.94 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.84–1.95 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF4 tetrahedra and an edgeedge with one LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 1.83–1.94 Å. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two 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 3-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.},
doi = {10.17188/1295315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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