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Title: Materials Data on BaMnSnSe4 by Materials Project

Abstract

BaMnSnSe4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.44 Å) and two longer (3.45 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.44 Å) and two longer (3.45 Å) Ba–Se bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.47 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.53–2.59 Å. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.52–2.59 Å. There aremore » two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and an edgeedge with one MnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.59 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and an edgeedge with one MnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.59 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-1204333
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; BaMnSnSe4; Ba-Mn-Se-Sn
OSTI Identifier:
1662157
DOI:
https://doi.org/10.17188/1662157

Citation Formats

The Materials Project. Materials Data on BaMnSnSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662157.
The Materials Project. Materials Data on BaMnSnSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1662157
The Materials Project. 2019. "Materials Data on BaMnSnSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1662157. https://www.osti.gov/servlets/purl/1662157. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662157,
title = {Materials Data on BaMnSnSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMnSnSe4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.44 Å) and two longer (3.45 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.44 Å) and two longer (3.45 Å) Ba–Se bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.47 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.53–2.59 Å. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.52–2.59 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and an edgeedge with one MnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.59 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and an edgeedge with one MnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.59 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom.},
doi = {10.17188/1662157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}