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Title: Materials Data on K(GeAs)3 by Materials Project

Abstract

KGe3As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.74 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.50 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. All Ge–As bond lengths are 2.52 Å. In the third Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK3Ge3 octahedra that share corners with two equivalent AsK2Ge3 square pyramids, edges with four equivalent AsK3Ge3 octahedra, and edges with three equivalent AsK2Ge3 square pyramids. In the second As3- site, As3- is bonded to two equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK2Ge3 square pyramids that share corners with two equivalent AsK3Ge3 octahedra, edgesmore » with three equivalent AsK3Ge3 octahedra, and edges with two equivalent AsK2Ge3 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the third As3- site, As3- is bonded in a rectangular see-saw-like geometry to one K1+ and three Ge+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1192374
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; K(GeAs)3; As-Ge-K
OSTI Identifier:
1749058
DOI:
https://doi.org/10.17188/1749058

Citation Formats

The Materials Project. Materials Data on K(GeAs)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749058.
The Materials Project. Materials Data on K(GeAs)3 by Materials Project. United States. doi:https://doi.org/10.17188/1749058
The Materials Project. 2020. "Materials Data on K(GeAs)3 by Materials Project". United States. doi:https://doi.org/10.17188/1749058. https://www.osti.gov/servlets/purl/1749058. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749058,
title = {Materials Data on K(GeAs)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KGe3As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.74 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.50 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. All Ge–As bond lengths are 2.52 Å. In the third Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK3Ge3 octahedra that share corners with two equivalent AsK2Ge3 square pyramids, edges with four equivalent AsK3Ge3 octahedra, and edges with three equivalent AsK2Ge3 square pyramids. In the second As3- site, As3- is bonded to two equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK2Ge3 square pyramids that share corners with two equivalent AsK3Ge3 octahedra, edges with three equivalent AsK3Ge3 octahedra, and edges with two equivalent AsK2Ge3 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the third As3- site, As3- is bonded in a rectangular see-saw-like geometry to one K1+ and three Ge+2.67+ atoms.},
doi = {10.17188/1749058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}