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Title: Materials Data on LiVSiO5 by Materials Project

Abstract

LiVSiO5 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.06 Å) and two longer (2.52 Å) Li–O bond lengths. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.63 Å) and four longer (1.90 Å) V–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Si4+ atom. Inmore » the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-763247
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; LiVSiO5; Li-O-Si-V
OSTI Identifier:
1293341
DOI:
https://doi.org/10.17188/1293341

Citation Formats

The Materials Project. Materials Data on LiVSiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293341.
The Materials Project. Materials Data on LiVSiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1293341
The Materials Project. 2020. "Materials Data on LiVSiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1293341. https://www.osti.gov/servlets/purl/1293341. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1293341,
title = {Materials Data on LiVSiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVSiO5 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.06 Å) and two longer (2.52 Å) Li–O bond lengths. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.63 Å) and four longer (1.90 Å) V–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V5+ atom.},
doi = {10.17188/1293341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}