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Title: Materials Data on MnBiS2Br by Materials Project

Abstract

MnBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS2Br4 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.53 Å) and four longer (2.67 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form MnS2Br4 octahedra that share corners with two equivalent MnS6 octahedra and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–S bond lengths are 2.57 Å. All Mn–Br bond lengths are 2.70 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- and three equivalent Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.04 Å. There are two shorter (3.60 Å) and one longer (3.64 Å) Bi–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. In the second S2- site,more » S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557805
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; MnBiS2Br; Bi-Br-Mn-S
OSTI Identifier:
1270021
DOI:
10.17188/1270021

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MnBiS2Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270021.
Persson, Kristin, & Project, Materials. Materials Data on MnBiS2Br by Materials Project. United States. doi:10.17188/1270021.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MnBiS2Br by Materials Project". United States. doi:10.17188/1270021. https://www.osti.gov/servlets/purl/1270021. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270021,
title = {Materials Data on MnBiS2Br by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MnBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS2Br4 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.53 Å) and four longer (2.67 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form MnS2Br4 octahedra that share corners with two equivalent MnS6 octahedra and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–S bond lengths are 2.57 Å. All Mn–Br bond lengths are 2.70 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- and three equivalent Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.04 Å. There are two shorter (3.60 Å) and one longer (3.64 Å) Bi–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms.},
doi = {10.17188/1270021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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