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Title: Materials Data on Ba5Re3NO18 by Materials Project

Abstract

Ba5(ReO5)3NO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.87 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.88 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded inmore » a single-bond geometry to three equivalent Ba2+ and one N5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555095
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; Ba5Re3NO18; Ba-N-O-Re
OSTI Identifier:
1268627
DOI:
10.17188/1268627

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba5Re3NO18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268627.
Persson, Kristin, & Project, Materials. Materials Data on Ba5Re3NO18 by Materials Project. United States. doi:10.17188/1268627.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba5Re3NO18 by Materials Project". United States. doi:10.17188/1268627. https://www.osti.gov/servlets/purl/1268627. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268627,
title = {Materials Data on Ba5Re3NO18 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba5(ReO5)3NO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.87 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.88 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one N5+ atom.},
doi = {10.17188/1268627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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