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Title: Materials Data on Sr5V3BrO12 by Materials Project

Abstract

Sr5(VO4)3Br 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.09 Å. Both Sr–Br bond lengths are 3.28 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one V5+, and one Br1- atom. The O–Br bond length is 3.33 Å. Br1- is bonded to six equivalent Sr2+ and six equivalentmore » O2- atoms to form distorted BrSr6O6 cuboctahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent BrSr6O6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1195674
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; Sr5V3BrO12; Br-O-Sr-V
OSTI Identifier:
1732842
DOI:
https://doi.org/10.17188/1732842

Citation Formats

The Materials Project. Materials Data on Sr5V3BrO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732842.
The Materials Project. Materials Data on Sr5V3BrO12 by Materials Project. United States. doi:https://doi.org/10.17188/1732842
The Materials Project. 2020. "Materials Data on Sr5V3BrO12 by Materials Project". United States. doi:https://doi.org/10.17188/1732842. https://www.osti.gov/servlets/purl/1732842. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732842,
title = {Materials Data on Sr5V3BrO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5(VO4)3Br 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.09 Å. Both Sr–Br bond lengths are 3.28 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one V5+, and one Br1- atom. The O–Br bond length is 3.33 Å. Br1- is bonded to six equivalent Sr2+ and six equivalent O2- atoms to form distorted BrSr6O6 cuboctahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent BrSr6O6 cuboctahedra.},
doi = {10.17188/1732842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}