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Title: Materials Data on K4Sr2SnAs4 by Materials Project

Abstract

K4Sr2SnAs4 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.26–3.58 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 trigonal pyramids that share corners with two equivalent SnAs4 tetrahedra, corners with six equivalent KAs4 trigonal pyramids, and an edgeedge with one SnAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.22–3.38 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are two shorter (3.44 Å) and one longer (3.48 Å) K–As bond lengths. Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.80 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with two equivalent KAs4 trigonal pyramids and an edgeedge with one KAs4 trigonal pyramid. There are a spread of Sn–As bond distances ranging from 2.66–2.69 Å. There are three inequivalent As3- sites. In the firstmore » As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, four equivalent Sr2+, and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four K1+, four equivalent Sr2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sr2+, and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-570311
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; K4Sr2SnAs4; As-K-Sn-Sr
OSTI Identifier:
1275634
DOI:
https://doi.org/10.17188/1275634

Citation Formats

The Materials Project. Materials Data on K4Sr2SnAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275634.
The Materials Project. Materials Data on K4Sr2SnAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1275634
The Materials Project. 2020. "Materials Data on K4Sr2SnAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1275634. https://www.osti.gov/servlets/purl/1275634. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275634,
title = {Materials Data on K4Sr2SnAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Sr2SnAs4 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.26–3.58 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 trigonal pyramids that share corners with two equivalent SnAs4 tetrahedra, corners with six equivalent KAs4 trigonal pyramids, and an edgeedge with one SnAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.22–3.38 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are two shorter (3.44 Å) and one longer (3.48 Å) K–As bond lengths. Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.80 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with two equivalent KAs4 trigonal pyramids and an edgeedge with one KAs4 trigonal pyramid. There are a spread of Sn–As bond distances ranging from 2.66–2.69 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, four equivalent Sr2+, and one Sn4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four K1+, four equivalent Sr2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 7-coordinate geometry to four K1+, two equivalent Sr2+, and one Sn4+ atom.},
doi = {10.17188/1275634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}