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Title: Materials Data on Li4Bi2C4SO16 by Materials Project

Abstract

Li4C4Bi2SO16 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.13–2.43 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.10–2.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four LiO6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Bi–O bond lengths. S6+ is bonded to four equivalent O2- atomsmore » to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one C4+, and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-768991
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; Li4Bi2C4SO16; Bi-C-Li-O-S
OSTI Identifier:
1298594
DOI:
10.17188/1298594

Citation Formats

The Materials Project. Materials Data on Li4Bi2C4SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298594.
The Materials Project. Materials Data on Li4Bi2C4SO16 by Materials Project. United States. doi:10.17188/1298594.
The Materials Project. 2020. "Materials Data on Li4Bi2C4SO16 by Materials Project". United States. doi:10.17188/1298594. https://www.osti.gov/servlets/purl/1298594. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298594,
title = {Materials Data on Li4Bi2C4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4C4Bi2SO16 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.13–2.43 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.10–2.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four LiO6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Bi–O bond lengths. 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 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one C4+, and one Bi3+ atom.},
doi = {10.17188/1298594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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