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Title: Materials Data on Ba5Re3O16 by Materials Project

Abstract

Ba5Re3O16 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.83 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. Re is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ba atoms. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one Re atom. In the fourth O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra.

Publication Date:
Other Number(s):
mp-698206
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; Ba5Re3O16; Ba-O-Re
OSTI Identifier:
1285301
DOI:
10.17188/1285301

Citation Formats

The Materials Project. Materials Data on Ba5Re3O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285301.
The Materials Project. Materials Data on Ba5Re3O16 by Materials Project. United States. doi:10.17188/1285301.
The Materials Project. 2020. "Materials Data on Ba5Re3O16 by Materials Project". United States. doi:10.17188/1285301. https://www.osti.gov/servlets/purl/1285301. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285301,
title = {Materials Data on Ba5Re3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Re3O16 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.83 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. Re is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ba atoms. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one Re atom. In the fourth O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra.},
doi = {10.17188/1285301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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