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Title: Materials Data on KNa4GeAs3 by Materials Project

Abstract

KNa4GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.47 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.32 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, a cornercorner with one KAs5 trigonal bipyramid, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.37 Å.more » Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.36–2.39 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Ge4+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to three equivalent K1+, five Na1+, and one Ge4+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-16921
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; KNa4GeAs3; As-Ge-K-Na
OSTI Identifier:
1192240
DOI:
https://doi.org/10.17188/1192240

Citation Formats

The Materials Project. Materials Data on KNa4GeAs3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192240.
The Materials Project. Materials Data on KNa4GeAs3 by Materials Project. United States. doi:https://doi.org/10.17188/1192240
The Materials Project. 2020. "Materials Data on KNa4GeAs3 by Materials Project". United States. doi:https://doi.org/10.17188/1192240. https://www.osti.gov/servlets/purl/1192240. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192240,
title = {Materials Data on KNa4GeAs3 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa4GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.47 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.32 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, a cornercorner with one KAs5 trigonal bipyramid, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.37 Å. Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.36–2.39 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Ge4+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to three equivalent K1+, five Na1+, and one Ge4+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom.},
doi = {10.17188/1192240},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}