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Title: Materials Data on Li4Cu2C4SO16 by Materials Project

Abstract

Li4Cu2C4SO16 crystallizes in the orthorhombic Fddd 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 distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with four LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedramore » that share edges with four LiO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-776330
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; Li4Cu2C4SO16; C-Cu-Li-O-S
OSTI Identifier:
1304230
DOI:
10.17188/1304230

Citation Formats

The Materials Project. Materials Data on Li4Cu2C4SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304230.
The Materials Project. Materials Data on Li4Cu2C4SO16 by Materials Project. United States. doi:10.17188/1304230.
The Materials Project. 2020. "Materials Data on Li4Cu2C4SO16 by Materials Project". United States. doi:10.17188/1304230. https://www.osti.gov/servlets/purl/1304230. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1304230,
title = {Materials Data on Li4Cu2C4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Cu2C4SO16 crystallizes in the orthorhombic Fddd 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 distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with four LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom.},
doi = {10.17188/1304230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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