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Title: Materials Data on MnZn4S5 by Materials Project

Abstract

MnZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4more » tetrahedra. All Zn–S bond lengths are 2.37 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the seventh S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1221533
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; MnZn4S5; Mn-S-Zn
OSTI Identifier:
1666685
DOI:
https://doi.org/10.17188/1666685

Citation Formats

The Materials Project. Materials Data on MnZn4S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666685.
The Materials Project. Materials Data on MnZn4S5 by Materials Project. United States. doi:https://doi.org/10.17188/1666685
The Materials Project. 2020. "Materials Data on MnZn4S5 by Materials Project". United States. doi:https://doi.org/10.17188/1666685. https://www.osti.gov/servlets/purl/1666685. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1666685,
title = {Materials Data on MnZn4S5 by Materials Project},
author = {The Materials Project},
abstractNote = {MnZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the seventh S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra.},
doi = {10.17188/1666685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}