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Title: Materials Data on Ca4Cl6O by Materials Project

Abstract

Ca4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ca–O bond length is 2.25 Å. There are a spread of Ca–Cl bond distances ranging from 2.81–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ca–O bond length is 2.22 Å. There are three shorter (2.83 Å) and three longer (3.11 Å) Ca–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-23326
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; Ca4Cl6O; Ca-Cl-O
OSTI Identifier:
1199430
DOI:
https://doi.org/10.17188/1199430

Citation Formats

The Materials Project. Materials Data on Ca4Cl6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199430.
The Materials Project. Materials Data on Ca4Cl6O by Materials Project. United States. doi:https://doi.org/10.17188/1199430
The Materials Project. 2020. "Materials Data on Ca4Cl6O by Materials Project". United States. doi:https://doi.org/10.17188/1199430. https://www.osti.gov/servlets/purl/1199430. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199430,
title = {Materials Data on Ca4Cl6O by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ca–O bond length is 2.25 Å. There are a spread of Ca–Cl bond distances ranging from 2.81–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ca–O bond length is 2.22 Å. There are three shorter (2.83 Å) and three longer (3.11 Å) Ca–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.},
doi = {10.17188/1199430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}