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Title: Materials Data on Cs2Re(ClO)3 by Materials Project

Abstract

Cs2Re(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bondedmore » in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202505
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; Cs2Re(ClO)3; Cl-Cs-O-Re
OSTI Identifier:
1718776
DOI:
https://doi.org/10.17188/1718776

Citation Formats

The Materials Project. Materials Data on Cs2Re(ClO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718776.
The Materials Project. Materials Data on Cs2Re(ClO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1718776
The Materials Project. 2020. "Materials Data on Cs2Re(ClO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1718776. https://www.osti.gov/servlets/purl/1718776. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718776,
title = {Materials Data on Cs2Re(ClO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Re(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.},
doi = {10.17188/1718776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}