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Title: Materials Data on Ca(ReO5)2 by Materials Project

Abstract

Ca(ReO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fifth O site, O is bonded in a linear geometry to one Ca andmore » one Re atom. In the sixth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Re atom.« less

Publication Date:
Other Number(s):
mp-1198612
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; Ca(ReO5)2; Ca-O-Re
OSTI Identifier:
1742035
DOI:
https://doi.org/10.17188/1742035

Citation Formats

The Materials Project. Materials Data on Ca(ReO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742035.
The Materials Project. Materials Data on Ca(ReO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1742035
The Materials Project. 2020. "Materials Data on Ca(ReO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1742035. https://www.osti.gov/servlets/purl/1742035. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1742035,
title = {Materials Data on Ca(ReO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(ReO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fifth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the sixth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Re atom.},
doi = {10.17188/1742035},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}