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Title: Materials Data on K2SnBr6 by Materials Project

Abstract

K2SnBr6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–3.74 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.51–3.74 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.49–3.74 Å. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.50 Å) and four longer (3.74 Å) K–Br bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67more » Å) Sn–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the third Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fourth Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707190
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; K2SnBr6; Br-K-Sn
OSTI Identifier:
1286339
DOI:
10.17188/1286339

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2SnBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286339.
Persson, Kristin, & Project, Materials. Materials Data on K2SnBr6 by Materials Project. United States. doi:10.17188/1286339.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2SnBr6 by Materials Project". United States. doi:10.17188/1286339. https://www.osti.gov/servlets/purl/1286339. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1286339,
title = {Materials Data on K2SnBr6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2SnBr6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–3.74 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.51–3.74 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.49–3.74 Å. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.50 Å) and four longer (3.74 Å) K–Br bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the third Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fourth Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom.},
doi = {10.17188/1286339},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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