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Title: Materials Data on RbReCl4 by Materials Project

Abstract

RbReCl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.64 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.74 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.32–2.62 Å. In the second Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.34–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re3+ atoms. In the third Cl1- site, Cl1- is bonded to three Rb1+ and one Re3+ atom to formmore » a mixture of distorted edge and corner-sharing ClRb3Re tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to one Rb1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Re3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504957
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; RbReCl4; Cl-Rb-Re
OSTI Identifier:
1262147
DOI:
10.17188/1262147

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbReCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262147.
Persson, Kristin, & Project, Materials. Materials Data on RbReCl4 by Materials Project. United States. doi:10.17188/1262147.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbReCl4 by Materials Project". United States. doi:10.17188/1262147. https://www.osti.gov/servlets/purl/1262147. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262147,
title = {Materials Data on RbReCl4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbReCl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.64 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.74 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.32–2.62 Å. In the second Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.34–2.61 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re3+ atoms. In the third Cl1- site, Cl1- is bonded to three Rb1+ and one Re3+ atom to form a mixture of distorted edge and corner-sharing ClRb3Re tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to one Rb1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Re3+ atoms.},
doi = {10.17188/1262147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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