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Title: Materials Data on CsCO2 by Materials Project

Abstract

CsCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.40 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distortedmore » single-bond geometry to four Cs1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one C3+ atom.« less

Publication Date:
Other Number(s):
mp-555131
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; CsCO2; C-Cs-O
OSTI Identifier:
1268649
DOI:
10.17188/1268649

Citation Formats

The Materials Project. Materials Data on CsCO2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1268649.
The Materials Project. Materials Data on CsCO2 by Materials Project. United States. doi:10.17188/1268649.
The Materials Project. 2017. "Materials Data on CsCO2 by Materials Project". United States. doi:10.17188/1268649. https://www.osti.gov/servlets/purl/1268649. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1268649,
title = {Materials Data on CsCO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.40 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one C3+ atom.},
doi = {10.17188/1268649},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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