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Title: Materials Data on KInSnSe4 by Materials Project

Abstract

KInSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 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 InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra.more » There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.61 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-568379
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; KInSnSe4; In-K-Se-Sn
OSTI Identifier:
1274395
DOI:
10.17188/1274395

Citation Formats

The Materials Project. Materials Data on KInSnSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274395.
The Materials Project. Materials Data on KInSnSe4 by Materials Project. United States. doi:10.17188/1274395.
The Materials Project. 2020. "Materials Data on KInSnSe4 by Materials Project". United States. doi:10.17188/1274395. https://www.osti.gov/servlets/purl/1274395. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274395,
title = {Materials Data on KInSnSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {KInSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 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 InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.61 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Sn4+ atom.},
doi = {10.17188/1274395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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