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Title: Materials Data on Li4V5SnO12 by Materials Project

Abstract

Li4V5SnO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) V–O bond lengths. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent SnO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (2.01 Å) and four longer (2.10 Å) V–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with six equivalent VO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+3.60+,more » and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OLi2V2Sn trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2V3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+3.60+ and one Sn2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777449
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; Li4V5SnO12; Li-O-Sn-V
OSTI Identifier:
1305080
DOI:
10.17188/1305080

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li4V5SnO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305080.
Persson, Kristin, & Project, Materials. Materials Data on Li4V5SnO12 by Materials Project. United States. doi:10.17188/1305080.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li4V5SnO12 by Materials Project". United States. doi:10.17188/1305080. https://www.osti.gov/servlets/purl/1305080. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305080,
title = {Materials Data on Li4V5SnO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li4V5SnO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) V–O bond lengths. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent SnO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are two shorter (2.01 Å) and four longer (2.10 Å) V–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with six equivalent VO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+3.60+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OLi2V2Sn trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2V3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+3.60+ and one Sn2+ atom.},
doi = {10.17188/1305080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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