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Title: Materials Data on Li3Cu4SnO8 by Materials Project

Abstract

Li3Cu4SnO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.08 Å) and two longer (2.60 Å) Li–O bond lengths. There are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, andmore » edges with six LiO6 octahedra. There are two shorter (1.95 Å) and four longer (2.20 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.07 Å) and two longer (2.15 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cu+2.25+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with four equivalent OLi2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+2.25+, and one Sn4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cu+2.25+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with five equivalent OLi2Cu3 trigonal bipyramids and edges with four equivalent OLi3Cu2Sn octahedra.« less

Publication Date:
Other Number(s):
mp-756288
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; Li3Cu4SnO8; Cu-Li-O-Sn
OSTI Identifier:
1290465
DOI:
10.17188/1290465

Citation Formats

The Materials Project. Materials Data on Li3Cu4SnO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290465.
The Materials Project. Materials Data on Li3Cu4SnO8 by Materials Project. United States. doi:10.17188/1290465.
The Materials Project. 2020. "Materials Data on Li3Cu4SnO8 by Materials Project". United States. doi:10.17188/1290465. https://www.osti.gov/servlets/purl/1290465. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290465,
title = {Materials Data on Li3Cu4SnO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu4SnO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.08 Å) and two longer (2.60 Å) Li–O bond lengths. There are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (1.95 Å) and four longer (2.20 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.07 Å) and two longer (2.15 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cu+2.25+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with four equivalent OLi2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+2.25+, and one Sn4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cu+2.25+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with five equivalent OLi2Cu3 trigonal bipyramids and edges with four equivalent OLi3Cu2Sn octahedra.},
doi = {10.17188/1290465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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