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Title: Materials Data on MnIn2(SeS)2 by Materials Project

Abstract

MnIn2(SeS)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2(SeS)2 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to one Se2- and three equivalent S2- atoms to form MnSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The Mn–Se bond length is 2.69 Å. All Mn–S bond lengths are 2.39 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent MnSeS3 tetrahedra, corners with three equivalent InSeS3 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.73 Å) and three longer (2.84 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one Se2- and three equivalent S2- atoms to form InSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The In–Se bond length is 2.61 Å. All In–S bond lengths are 2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site,more » Se2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the second Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted corner-sharing SeMnIn3 trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221756
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; MnIn2(SeS)2; In-Mn-S-Se
OSTI Identifier:
1710935
DOI:
https://doi.org/10.17188/1710935

Citation Formats

The Materials Project. Materials Data on MnIn2(SeS)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710935.
The Materials Project. Materials Data on MnIn2(SeS)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710935
The Materials Project. 2020. "Materials Data on MnIn2(SeS)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710935. https://www.osti.gov/servlets/purl/1710935. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1710935,
title = {Materials Data on MnIn2(SeS)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnIn2(SeS)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2(SeS)2 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to one Se2- and three equivalent S2- atoms to form MnSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The Mn–Se bond length is 2.69 Å. All Mn–S bond lengths are 2.39 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent MnSeS3 tetrahedra, corners with three equivalent InSeS3 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.73 Å) and three longer (2.84 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one Se2- and three equivalent S2- atoms to form InSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The In–Se bond length is 2.61 Å. All In–S bond lengths are 2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the second Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted corner-sharing SeMnIn3 trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.},
doi = {10.17188/1710935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}