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Title: Materials Data on K4Ba2SnSb4 by Materials Project

Abstract

K4Ba2SnSb4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.90 Å. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.45–3.69 Å. In the third K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.44–3.68 Å. In the fourth K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–3.73 Å. There are two inequivalent Ba2+ sites. Inmore » the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six KSb4 tetrahedra and edges with three KSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.90 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-1224100
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; K4Ba2SnSb4; Ba-K-Sb-Sn
OSTI Identifier:
1685619
DOI:
https://doi.org/10.17188/1685619

Citation Formats

The Materials Project. Materials Data on K4Ba2SnSb4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685619.
The Materials Project. Materials Data on K4Ba2SnSb4 by Materials Project. United States. doi:https://doi.org/10.17188/1685619
The Materials Project. 2020. "Materials Data on K4Ba2SnSb4 by Materials Project". United States. doi:https://doi.org/10.17188/1685619. https://www.osti.gov/servlets/purl/1685619. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685619,
title = {Materials Data on K4Ba2SnSb4 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Ba2SnSb4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.90 Å. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.45–3.69 Å. In the third K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.44–3.68 Å. In the fourth K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–3.73 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six KSb4 tetrahedra and edges with three KSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.90 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom.},
doi = {10.17188/1685619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}