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Title: Materials Data on LiVSiO4 by Materials Project

Abstract

LiVSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) V–O bond length. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. All V–O bond lengths are 1.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO4 tetrahedra. All Si–Omore » bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-775185
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; LiVSiO4; Li-O-Si-V
OSTI Identifier:
1302836
DOI:
https://doi.org/10.17188/1302836

Citation Formats

The Materials Project. Materials Data on LiVSiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302836.
The Materials Project. Materials Data on LiVSiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1302836
The Materials Project. 2020. "Materials Data on LiVSiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1302836. https://www.osti.gov/servlets/purl/1302836. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1302836,
title = {Materials Data on LiVSiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) V–O bond length. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four SiO4 tetrahedra. All V–O bond lengths are 1.91 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one Si4+ atom.},
doi = {10.17188/1302836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}