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Title: Materials Data on Li2V(Si2O5)3 by Materials Project

Abstract

Li2V(Si2O5)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.94 Å) and four longer (1.98 Å) V–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2-more » site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-775339
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; Li2V(Si2O5)3; Li-O-Si-V
OSTI Identifier:
1303076
DOI:
https://doi.org/10.17188/1303076

Citation Formats

The Materials Project. Materials Data on Li2V(Si2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303076.
The Materials Project. Materials Data on Li2V(Si2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1303076
The Materials Project. 2020. "Materials Data on Li2V(Si2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1303076. https://www.osti.gov/servlets/purl/1303076. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1303076,
title = {Materials Data on Li2V(Si2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2V(Si2O5)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.94 Å) and four longer (1.98 Å) V–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1303076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}