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Title: Materials Data on Cs2Ba2(CO3)3 by Materials Project

Abstract

Cs2Ba2(CO3)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Cs–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Ba2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Ba2+, and one C4+ atom.

Publication Date:
Other Number(s):
mp-558539
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; Cs2Ba2(CO3)3; Ba-C-Cs-O
OSTI Identifier:
1270382
DOI:
https://doi.org/10.17188/1270382

Citation Formats

The Materials Project. Materials Data on Cs2Ba2(CO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270382.
The Materials Project. Materials Data on Cs2Ba2(CO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1270382
The Materials Project. 2020. "Materials Data on Cs2Ba2(CO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1270382. https://www.osti.gov/servlets/purl/1270382. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1270382,
title = {Materials Data on Cs2Ba2(CO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Ba2(CO3)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Cs–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Ba2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Ba2+, and one C4+ atom.},
doi = {10.17188/1270382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}