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Title: Materials Data on LiV3O5F3 by Materials Project

Abstract

LiV3O5F3 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) V–F bond lengths. In the second V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles rangemore » from 29–56°. There are a spread of V–O bond distances ranging from 1.74–2.00 Å. There are one shorter (2.03 Å) and one longer (2.14 Å) V–F bond lengths. In the third V4+ site, V4+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. There are one shorter (2.01 Å) and one longer (2.09 Å) V–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.« less

Publication Date:
Other Number(s):
mp-764754
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; LiV3O5F3; F-Li-O-V
OSTI Identifier:
1295265
DOI:
https://doi.org/10.17188/1295265

Citation Formats

The Materials Project. Materials Data on LiV3O5F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295265.
The Materials Project. Materials Data on LiV3O5F3 by Materials Project. United States. doi:https://doi.org/10.17188/1295265
The Materials Project. 2020. "Materials Data on LiV3O5F3 by Materials Project". United States. doi:https://doi.org/10.17188/1295265. https://www.osti.gov/servlets/purl/1295265. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1295265,
title = {Materials Data on LiV3O5F3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV3O5F3 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 1.77–2.00 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) V–F bond lengths. In the second V4+ site, V4+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of V–O bond distances ranging from 1.74–2.00 Å. There are one shorter (2.03 Å) and one longer (2.14 Å) V–F bond lengths. In the third V4+ site, V4+ is bonded to four O2- and two equivalent F1- atoms to form distorted VO4F2 octahedra that share corners with four equivalent LiO3F3 octahedra, corners with four equivalent VO4F2 octahedra, and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. There are one shorter (2.01 Å) and one longer (2.09 Å) V–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V4+ atoms.},
doi = {10.17188/1295265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}