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Title: Materials Data on MnBi4S7 by Materials Project

Abstract

MnBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.46 Å) and four longer (2.72 Å) Mn–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded tomore » two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SMn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-1095372
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; MnBi4S7; Bi-Mn-S
OSTI Identifier:
1651895
DOI:
https://doi.org/10.17188/1651895

Citation Formats

The Materials Project. Materials Data on MnBi4S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651895.
The Materials Project. Materials Data on MnBi4S7 by Materials Project. United States. doi:https://doi.org/10.17188/1651895
The Materials Project. 2020. "Materials Data on MnBi4S7 by Materials Project". United States. doi:https://doi.org/10.17188/1651895. https://www.osti.gov/servlets/purl/1651895. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1651895,
title = {Materials Data on MnBi4S7 by Materials Project},
author = {The Materials Project},
abstractNote = {MnBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.46 Å) and four longer (2.72 Å) Mn–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SMn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Bi3+ atoms.},
doi = {10.17188/1651895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}