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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 three equivalent Se2- and one S2- atom to form MnSe3S tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent MnSe3S tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Mn–Se bond lengths are 2.50 Å. The Mn–S bond length is 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent MnSe3S tetrahedra, corners with three equivalent InSe3S tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.67 Å) and three longer (2.77 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to three equivalent Se2- and one S2- atom to form InSe3S tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InSe3S tetrahedra. The corner-sharing octahedral tilt angles are 58°. All In–Se bond lengths are 2.64 Å. The In–S bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site,more » Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted SMnIn3 tetrahedra that share corners with six equivalent SMnIn3 tetrahedra, corners with three equivalent SIn4 trigonal pyramids, and edges with three equivalent SIn4 trigonal pyramids. In the second S2- site, S2- is bonded to four In3+ atoms to form distorted SIn4 trigonal pyramids that share corners with three equivalent SMnIn3 tetrahedra, corners with six equivalent SIn4 trigonal pyramids, and edges with three equivalent SMnIn3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1221617
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:
1698420
DOI:
https://doi.org/10.17188/1698420

Citation Formats

The Materials Project. Materials Data on MnIn2(SeS)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1698420.
The Materials Project. Materials Data on MnIn2(SeS)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698420
The Materials Project. 2019. "Materials Data on MnIn2(SeS)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698420. https://www.osti.gov/servlets/purl/1698420. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1698420,
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 three equivalent Se2- and one S2- atom to form MnSe3S tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent MnSe3S tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Mn–Se bond lengths are 2.50 Å. The Mn–S bond length is 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent MnSe3S tetrahedra, corners with three equivalent InSe3S tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.67 Å) and three longer (2.77 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to three equivalent Se2- and one S2- atom to form InSe3S tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InSe3S tetrahedra. The corner-sharing octahedral tilt angles are 58°. All In–Se bond lengths are 2.64 Å. The In–S bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted SMnIn3 tetrahedra that share corners with six equivalent SMnIn3 tetrahedra, corners with three equivalent SIn4 trigonal pyramids, and edges with three equivalent SIn4 trigonal pyramids. In the second S2- site, S2- is bonded to four In3+ atoms to form distorted SIn4 trigonal pyramids that share corners with three equivalent SMnIn3 tetrahedra, corners with six equivalent SIn4 trigonal pyramids, and edges with three equivalent SMnIn3 tetrahedra.},
doi = {10.17188/1698420},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}