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Title: Materials Data on Ho3ReO7 by Materials Project

Abstract

Ho3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ho–O bond distances ranging from 2.22–2.63 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Ho–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (1.99 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Re5+ atom. In the second O2- site,more » O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ and two equivalent Re5+ atoms.« less

Publication Date:
Other Number(s):
mp-769395
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; Ho3ReO7; Ho-O-Re
OSTI Identifier:
1298743
DOI:
10.17188/1298743

Citation Formats

The Materials Project. Materials Data on Ho3ReO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298743.
The Materials Project. Materials Data on Ho3ReO7 by Materials Project. United States. doi:10.17188/1298743.
The Materials Project. 2020. "Materials Data on Ho3ReO7 by Materials Project". United States. doi:10.17188/1298743. https://www.osti.gov/servlets/purl/1298743. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298743,
title = {Materials Data on Ho3ReO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ho–O bond distances ranging from 2.22–2.63 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Ho–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (1.99 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Re5+ atom. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ and two equivalent Re5+ atoms.},
doi = {10.17188/1298743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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