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Title: Materials Data on MnSbS2Br by Materials Project

Abstract

MnSbS2Br 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, corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.54 Å) and four longer (2.65 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, corners with four equivalent SbS5 square pyramids, and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Mn–S bond lengths are 2.63 Å. All Mn–Br bond lengths are 2.66 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with four MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Sb–S bond distances ranging frommore » 2.51–3.02 Å. 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 Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-554061
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; MnSbS2Br; Br-Mn-S-Sb
OSTI Identifier:
1267717
DOI:
https://doi.org/10.17188/1267717

Citation Formats

The Materials Project. Materials Data on MnSbS2Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267717.
The Materials Project. Materials Data on MnSbS2Br by Materials Project. United States. doi:https://doi.org/10.17188/1267717
The Materials Project. 2020. "Materials Data on MnSbS2Br by Materials Project". United States. doi:https://doi.org/10.17188/1267717. https://www.osti.gov/servlets/purl/1267717. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1267717,
title = {Materials Data on MnSbS2Br by Materials Project},
author = {The Materials Project},
abstractNote = {MnSbS2Br 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, corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.54 Å) and four longer (2.65 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, corners with four equivalent SbS5 square pyramids, and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Mn–S bond lengths are 2.63 Å. All Mn–Br bond lengths are 2.66 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with four MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Sb–S bond distances ranging from 2.51–3.02 Å. 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 Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.},
doi = {10.17188/1267717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}