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Title: Materials Data on LiVSiO4 by Materials Project

Abstract

LiVSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Si–O bond distances rangingmore » from 1.64–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-767447
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:
1297606
DOI:
10.17188/1297606

Citation Formats

The Materials Project. Materials Data on LiVSiO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1297606.
The Materials Project. Materials Data on LiVSiO4 by Materials Project. United States. doi:10.17188/1297606.
The Materials Project. 2017. "Materials Data on LiVSiO4 by Materials Project". United States. doi:10.17188/1297606. https://www.osti.gov/servlets/purl/1297606. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1297606,
title = {Materials Data on LiVSiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom.},
doi = {10.17188/1297606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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