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Title: Materials Data on Mn(SbS2)2 by Materials Project

Abstract

MnSb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Mn–S bond distances ranging from 2.51–2.70 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sb–S bond distances ranging from 2.52–2.93 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mn2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SMn2Sb3 square pyramids. Inmore » the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms.« less

Publication Date:
Other Number(s):
mp-5807
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; Mn(SbS2)2; Mn-S-Sb
OSTI Identifier:
1276791
DOI:
https://doi.org/10.17188/1276791

Citation Formats

The Materials Project. Materials Data on Mn(SbS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276791.
The Materials Project. Materials Data on Mn(SbS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1276791
The Materials Project. 2020. "Materials Data on Mn(SbS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1276791. https://www.osti.gov/servlets/purl/1276791. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1276791,
title = {Materials Data on Mn(SbS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnSb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Mn–S bond distances ranging from 2.51–2.70 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sb–S bond distances ranging from 2.52–2.93 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mn2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SMn2Sb3 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms.},
doi = {10.17188/1276791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}