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Title: Materials Data on CaReH4ClO6 by Materials Project

Abstract

(CaRe(H2O3)2)2Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one CaRe(H2O3)2 framework. In the CaRe(H2O3)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Re7+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866312
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; CaReH4ClO6; Ca-Cl-H-O-Re
OSTI Identifier:
1311553
DOI:
https://doi.org/10.17188/1311553

Citation Formats

The Materials Project. Materials Data on CaReH4ClO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311553.
The Materials Project. Materials Data on CaReH4ClO6 by Materials Project. United States. doi:https://doi.org/10.17188/1311553
The Materials Project. 2020. "Materials Data on CaReH4ClO6 by Materials Project". United States. doi:https://doi.org/10.17188/1311553. https://www.osti.gov/servlets/purl/1311553. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311553,
title = {Materials Data on CaReH4ClO6 by Materials Project},
author = {The Materials Project},
abstractNote = {(CaRe(H2O3)2)2Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one CaRe(H2O3)2 framework. In the CaRe(H2O3)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Re7+ atom.},
doi = {10.17188/1311553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}