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Title: Materials Data on MnZnSe2 by Materials Project

Abstract

ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1221500
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; MnZnSe2; Mn-Se-Zn
OSTI Identifier:
1717056
DOI:
https://doi.org/10.17188/1717056

Citation Formats

The Materials Project. Materials Data on MnZnSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717056.
The Materials Project. Materials Data on MnZnSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1717056
The Materials Project. 2020. "Materials Data on MnZnSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1717056. https://www.osti.gov/servlets/purl/1717056. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717056,
title = {Materials Data on MnZnSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra.},
doi = {10.17188/1717056},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}