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Title: Materials Data on MnInCuS4 by Materials Project

Abstract

MnCuInS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mn3+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent CuS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.14–2.28 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn3+ and one Cu2+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Mn3+ and one In3+ atom. In the third S2- site, S2- is bonded to onemore » Mn3+, two equivalent Cu2+, and one In3+ atom to form corner-sharing SMnInCu2 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu2+ and two equivalent In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221767
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; MnInCuS4; Cu-In-Mn-S
OSTI Identifier:
1672706
DOI:
https://doi.org/10.17188/1672706

Citation Formats

The Materials Project. Materials Data on MnInCuS4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672706.
The Materials Project. Materials Data on MnInCuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1672706
The Materials Project. 2019. "Materials Data on MnInCuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1672706. https://www.osti.gov/servlets/purl/1672706. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672706,
title = {Materials Data on MnInCuS4 by Materials Project},
author = {The Materials Project},
abstractNote = {MnCuInS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mn3+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent CuS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.14–2.28 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn3+ and one Cu2+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Mn3+ and one In3+ atom. In the third S2- site, S2- is bonded to one Mn3+, two equivalent Cu2+, and one In3+ atom to form corner-sharing SMnInCu2 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu2+ and two equivalent In3+ atoms.},
doi = {10.17188/1672706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}