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Title: Materials Data on Gd2ReO5 by Materials Project

Abstract

Gd2ReO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.67 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd3Re tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Re4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OGd3Re tetrahedra.

Publication Date:
Other Number(s):
mp-15922
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; Gd2ReO5; Gd-O-Re
OSTI Identifier:
1191459
DOI:
10.17188/1191459

Citation Formats

The Materials Project. Materials Data on Gd2ReO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191459.
The Materials Project. Materials Data on Gd2ReO5 by Materials Project. United States. doi:10.17188/1191459.
The Materials Project. 2020. "Materials Data on Gd2ReO5 by Materials Project". United States. doi:10.17188/1191459. https://www.osti.gov/servlets/purl/1191459. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1191459,
title = {Materials Data on Gd2ReO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2ReO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.67 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd3Re tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Re4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OGd3Re tetrahedra.},
doi = {10.17188/1191459},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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