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Title: Materials Data on Cs2Ca(Cl2O)2 by Materials Project

Abstract

Cs2Ca(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (3.26 Å) and one longer (3.51 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.45–3.97 Å. Ca is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Ca–O bond lengths are 2.32 Å. There are two shorter (2.72 Å) and two longer (2.90 Å) Ca–Cl bond lengths. O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Ca, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three equivalent Cs, one Ca, and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Ca atom.

Authors:
Publication Date:
Other Number(s):
mp-1079663
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2Ca(Cl2O)2; Ca-Cl-Cs-O
OSTI Identifier:
1758091
DOI:
https://doi.org/10.17188/1758091

Citation Formats

The Materials Project. Materials Data on Cs2Ca(Cl2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758091.
The Materials Project. Materials Data on Cs2Ca(Cl2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758091
The Materials Project. 2020. "Materials Data on Cs2Ca(Cl2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758091. https://www.osti.gov/servlets/purl/1758091. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758091,
title = {Materials Data on Cs2Ca(Cl2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Ca(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (3.26 Å) and one longer (3.51 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.45–3.97 Å. Ca is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Ca–O bond lengths are 2.32 Å. There are two shorter (2.72 Å) and two longer (2.90 Å) Ca–Cl bond lengths. O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Ca, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three equivalent Cs, one Ca, and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Ca atom.},
doi = {10.17188/1758091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}