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Title: Materials Data on K2BaAs5 by Materials Project

Abstract

K2BaAs5 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.52–3.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.36–3.61 Å. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.61 Å. There are three inequivalent As+0.80- sites. In the first As+0.80- site, As+0.80- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ba2+, and two As+0.80- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) As–As bond lengths. In the second As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, one Ba2+, and two equivalent As+0.80- atoms. Both As–As bond lengths are 2.47 Å. In the third As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ba2+, and two As+0.80- atoms.

Publication Date:
Other Number(s):
mp-1211972
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; K2BaAs5; As-Ba-K
OSTI Identifier:
1667089
DOI:
https://doi.org/10.17188/1667089

Citation Formats

The Materials Project. Materials Data on K2BaAs5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667089.
The Materials Project. Materials Data on K2BaAs5 by Materials Project. United States. doi:https://doi.org/10.17188/1667089
The Materials Project. 2020. "Materials Data on K2BaAs5 by Materials Project". United States. doi:https://doi.org/10.17188/1667089. https://www.osti.gov/servlets/purl/1667089. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1667089,
title = {Materials Data on K2BaAs5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2BaAs5 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.52–3.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.36–3.61 Å. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.61 Å. There are three inequivalent As+0.80- sites. In the first As+0.80- site, As+0.80- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ba2+, and two As+0.80- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) As–As bond lengths. In the second As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, one Ba2+, and two equivalent As+0.80- atoms. Both As–As bond lengths are 2.47 Å. In the third As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ba2+, and two As+0.80- atoms.},
doi = {10.17188/1667089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}