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Title: Materials Data on Mn2SnSe4 by Materials Project

Abstract

Mn2SnSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four MnSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Se bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with eight MnSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, edges with two equivalent MnSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–Se bond distances ranging from 2.66–2.85 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with six MnSe6 octahedra and edges with three MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are three shorter (2.58 Å) and one longer (2.59 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In themore » first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded to three Mn2+ and one Sn4+ atom to form corner-sharing SeMn3Sn tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-1193446
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn2SnSe4; Mn-Se-Sn
OSTI Identifier:
1664025
DOI:
https://doi.org/10.17188/1664025

Citation Formats

The Materials Project. Materials Data on Mn2SnSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664025.
The Materials Project. Materials Data on Mn2SnSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1664025
The Materials Project. 2019. "Materials Data on Mn2SnSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1664025. https://www.osti.gov/servlets/purl/1664025. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1664025,
title = {Materials Data on Mn2SnSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2SnSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four MnSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Se bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with eight MnSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, edges with two equivalent MnSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–Se bond distances ranging from 2.66–2.85 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with six MnSe6 octahedra and edges with three MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are three shorter (2.58 Å) and one longer (2.59 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded to three Mn2+ and one Sn4+ atom to form corner-sharing SeMn3Sn tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.},
doi = {10.17188/1664025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}