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Title: Materials Data on Li3SiBiCO7 by Materials Project

Abstract

Li3SiCBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Bi3+ atom. In the third O2-more » site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768609
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; Li3SiBiCO7; Bi-C-Li-O-Si
OSTI Identifier:
1298468
DOI:
10.17188/1298468

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3SiBiCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298468.
Persson, Kristin, & Project, Materials. Materials Data on Li3SiBiCO7 by Materials Project. United States. doi:10.17188/1298468.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3SiBiCO7 by Materials Project". United States. doi:10.17188/1298468. https://www.osti.gov/servlets/purl/1298468. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298468,
title = {Materials Data on Li3SiBiCO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3SiCBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1298468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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