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Title: Materials Data on Cs2MgSn3Se8 by Materials Project

Abstract

Cs2MgSn3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.81–4.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.35 Å. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.60–2.63 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spreadmore » of Sn–Se bond distances ranging from 2.50–2.60 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MgSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.62 Å) Sn–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Mg2+, and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195633
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; Cs2MgSn3Se8; Cs-Mg-Se-Sn
OSTI Identifier:
1680485
DOI:
https://doi.org/10.17188/1680485

Citation Formats

The Materials Project. Materials Data on Cs2MgSn3Se8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680485.
The Materials Project. Materials Data on Cs2MgSn3Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1680485
The Materials Project. 2019. "Materials Data on Cs2MgSn3Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1680485. https://www.osti.gov/servlets/purl/1680485. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680485,
title = {Materials Data on Cs2MgSn3Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2MgSn3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.81–4.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.35 Å. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.60–2.63 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.60 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MgSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.62 Å) Sn–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Mg2+, and one Sn4+ atom.},
doi = {10.17188/1680485},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}