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Title: Materials Data on Ba2InBrO3 by Materials Project

Abstract

Ba2InO3Br crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.32 Å) and one longer (3.71 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.07 Å. In3+ is bonded to five O2- and one Br1- atom to form distorted corner-sharing InBrO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.19 Å) In–O bond lengths. The In–Br bond length is 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 12°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+more » atom.« less

Publication Date:
Other Number(s):
mp-555212
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; Ba2InBrO3; Ba-Br-In-O
OSTI Identifier:
1268689
DOI:
10.17188/1268689

Citation Formats

The Materials Project. Materials Data on Ba2InBrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268689.
The Materials Project. Materials Data on Ba2InBrO3 by Materials Project. United States. doi:10.17188/1268689.
The Materials Project. 2020. "Materials Data on Ba2InBrO3 by Materials Project". United States. doi:10.17188/1268689. https://www.osti.gov/servlets/purl/1268689. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1268689,
title = {Materials Data on Ba2InBrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2InO3Br crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.32 Å) and one longer (3.71 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.07 Å. In3+ is bonded to five O2- and one Br1- atom to form distorted corner-sharing InBrO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.19 Å) In–O bond lengths. The In–Br bond length is 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 12°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.},
doi = {10.17188/1268689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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