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Title: Materials Data on K2Zn3SiAs4 by Materials Project

Abstract

K2Zn3SiAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.48–3.66 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.67 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges withmore » four ZnAs4 tetrahedra. All Si–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+, three Zn2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1223862
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; K2Zn3SiAs4; As-K-Si-Zn
OSTI Identifier:
1707423
DOI:
https://doi.org/10.17188/1707423

Citation Formats

The Materials Project. Materials Data on K2Zn3SiAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707423.
The Materials Project. Materials Data on K2Zn3SiAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1707423
The Materials Project. 2020. "Materials Data on K2Zn3SiAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1707423. https://www.osti.gov/servlets/purl/1707423. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707423,
title = {Materials Data on K2Zn3SiAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Zn3SiAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.48–3.66 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.67 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Si–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+, three Zn2+, and one Si4+ atom.},
doi = {10.17188/1707423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}