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Title: Materials Data on Mn2BrO3 by Materials Project

Abstract

Mn2O3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing MnBr2O4 octahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Br bond lengths are 2.71 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one Br1- atom to form distorted edge-sharing MnBrO5 octahedra. There is three shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. The Mn–Br bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.90 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.98 Å. Br1- is bonded in a 6-coordinate geometry to three Mn+3.50+ and three O2- atoms.

Publication Date:
Other Number(s):
mp-1190924
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; Mn2BrO3; Br-Mn-O
OSTI Identifier:
1663729
DOI:
https://doi.org/10.17188/1663729

Citation Formats

The Materials Project. Materials Data on Mn2BrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663729.
The Materials Project. Materials Data on Mn2BrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1663729
The Materials Project. 2020. "Materials Data on Mn2BrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1663729. https://www.osti.gov/servlets/purl/1663729. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1663729,
title = {Materials Data on Mn2BrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2O3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing MnBr2O4 octahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Br bond lengths are 2.71 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one Br1- atom to form distorted edge-sharing MnBrO5 octahedra. There is three shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. The Mn–Br bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.90 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.98 Å. Br1- is bonded in a 6-coordinate geometry to three Mn+3.50+ and three O2- atoms.},
doi = {10.17188/1663729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}