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Title: Materials Data on K2Zn5As4 by Materials Project

Abstract

K2Zn5As4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (3.40 Å) and two longer (3.48 Å) K–As bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.51–2.67 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.70 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent K1+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent K1+ and five Zn2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1191100
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2Zn5As4; As-K-Zn
OSTI Identifier:
1694887
DOI:
https://doi.org/10.17188/1694887

Citation Formats

The Materials Project. Materials Data on K2Zn5As4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694887.
The Materials Project. Materials Data on K2Zn5As4 by Materials Project. United States. doi:https://doi.org/10.17188/1694887
The Materials Project. 2020. "Materials Data on K2Zn5As4 by Materials Project". United States. doi:https://doi.org/10.17188/1694887. https://www.osti.gov/servlets/purl/1694887. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694887,
title = {Materials Data on K2Zn5As4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Zn5As4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (3.40 Å) and two longer (3.48 Å) K–As bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.51–2.67 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.70 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent K1+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent K1+ and five Zn2+ atoms.},
doi = {10.17188/1694887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}