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Title: Materials Data on Sr5P3BrO12 by Materials Project

Abstract

Sr5P3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. Both Sr–Br bond lengths are 3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded to six equivalent Sr2+ atoms to form distorted face-sharing BrSr6 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-23141
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr5P3BrO12; Br-O-P-Sr
OSTI Identifier:
1199262
DOI:
https://doi.org/10.17188/1199262

Citation Formats

The Materials Project. Materials Data on Sr5P3BrO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199262.
The Materials Project. Materials Data on Sr5P3BrO12 by Materials Project. United States. doi:https://doi.org/10.17188/1199262
The Materials Project. 2020. "Materials Data on Sr5P3BrO12 by Materials Project". United States. doi:https://doi.org/10.17188/1199262. https://www.osti.gov/servlets/purl/1199262. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199262,
title = {Materials Data on Sr5P3BrO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5P3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. Both Sr–Br bond lengths are 3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded to six equivalent Sr2+ atoms to form distorted face-sharing BrSr6 octahedra.},
doi = {10.17188/1199262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}