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Title: Materials Data on K3As11 by Materials Project

Abstract

K3As11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+0.27- atoms. There are a spread of K–As bond distances ranging from 3.38–3.77 Å. In the second K1+ site, K1+ is bonded to seven As+0.27- atoms to form KAs7 pentagonal bipyramids that share corners with four equivalent AsK2As3 square pyramids, corners with eight AsKAs3 tetrahedra, and corners with four equivalent AsK2As3 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.46–3.71 Å. There are six inequivalent As+0.27- sites. In the first As+0.27- site, As+0.27- is bonded to two equivalent K1+ and three As+0.27- atoms to form AsK2As3 trigonal bipyramids that share corners with two equivalent KAs7 pentagonal bipyramids, corners with four equivalent AsK2As3 square pyramids, corners with four AsKAs3 tetrahedra, and corners with four AsK2As3 trigonal bipyramids. There are a spread of As–As bond distances ranging from 2.43–2.50 Å. In the second As+0.27- site, As+0.27- is bonded to one K1+ and three As+0.27- atoms to form AsKAs3 tetrahedra that share a cornercorner with one KAs7 pentagonal bipyramid, corners with three equivalent AsK2As3 square pyramids, cornersmore » with two AsKAs3 tetrahedra, and corners with three AsK2As3 trigonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) As–As bond lengths. In the third As+0.27- site, As+0.27- is bonded in a 5-coordinate geometry to three K1+ and two As+0.27- atoms. The As–As bond length is 2.43 Å. In the fourth As+0.27- site, As+0.27- is bonded to two K1+ and three As+0.27- atoms to form distorted AsK2As3 square pyramids that share corners with two equivalent KAs7 pentagonal bipyramids, a cornercorner with one AsK2As3 square pyramid, corners with five AsKAs3 tetrahedra, corners with five AsK2As3 trigonal bipyramids, and an edgeedge with one AsK3As2 trigonal bipyramid. The As–As bond length is 2.48 Å. In the fifth As+0.27- site, As+0.27- is bonded to three K1+ and two equivalent As+0.27- atoms to form AsK3As2 trigonal bipyramids that share corners with two equivalent AsK2As3 square pyramids, corners with six AsKAs3 tetrahedra, corners with four equivalent AsK2As3 trigonal bipyramids, and edges with two equivalent AsK2As3 square pyramids. Both As–As bond lengths are 2.43 Å. In the sixth As+0.27- site, As+0.27- is bonded to one K1+ and three As+0.27- atoms to form AsKAs3 tetrahedra that share corners with three equivalent KAs7 pentagonal bipyramids, corners with two equivalent AsK2As3 square pyramids, corners with two AsKAs3 tetrahedra, and corners with four AsK2As3 trigonal bipyramids.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1264906
Report Number(s):
mp-541000
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; K3As11; As-K

Citation Formats

The Materials Project. Materials Data on K3As11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1264906.
The Materials Project. Materials Data on K3As11 by Materials Project. United States. https://doi.org/10.17188/1264906
The Materials Project. Wed . "Materials Data on K3As11 by Materials Project". United States. https://doi.org/10.17188/1264906. https://www.osti.gov/servlets/purl/1264906.
@article{osti_1264906,
title = {Materials Data on K3As11 by Materials Project},
author = {The Materials Project},
abstractNote = {K3As11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+0.27- atoms. There are a spread of K–As bond distances ranging from 3.38–3.77 Å. In the second K1+ site, K1+ is bonded to seven As+0.27- atoms to form KAs7 pentagonal bipyramids that share corners with four equivalent AsK2As3 square pyramids, corners with eight AsKAs3 tetrahedra, and corners with four equivalent AsK2As3 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.46–3.71 Å. There are six inequivalent As+0.27- sites. In the first As+0.27- site, As+0.27- is bonded to two equivalent K1+ and three As+0.27- atoms to form AsK2As3 trigonal bipyramids that share corners with two equivalent KAs7 pentagonal bipyramids, corners with four equivalent AsK2As3 square pyramids, corners with four AsKAs3 tetrahedra, and corners with four AsK2As3 trigonal bipyramids. There are a spread of As–As bond distances ranging from 2.43–2.50 Å. In the second As+0.27- site, As+0.27- is bonded to one K1+ and three As+0.27- atoms to form AsKAs3 tetrahedra that share a cornercorner with one KAs7 pentagonal bipyramid, corners with three equivalent AsK2As3 square pyramids, corners with two AsKAs3 tetrahedra, and corners with three AsK2As3 trigonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) As–As bond lengths. In the third As+0.27- site, As+0.27- is bonded in a 5-coordinate geometry to three K1+ and two As+0.27- atoms. The As–As bond length is 2.43 Å. In the fourth As+0.27- site, As+0.27- is bonded to two K1+ and three As+0.27- atoms to form distorted AsK2As3 square pyramids that share corners with two equivalent KAs7 pentagonal bipyramids, a cornercorner with one AsK2As3 square pyramid, corners with five AsKAs3 tetrahedra, corners with five AsK2As3 trigonal bipyramids, and an edgeedge with one AsK3As2 trigonal bipyramid. The As–As bond length is 2.48 Å. In the fifth As+0.27- site, As+0.27- is bonded to three K1+ and two equivalent As+0.27- atoms to form AsK3As2 trigonal bipyramids that share corners with two equivalent AsK2As3 square pyramids, corners with six AsKAs3 tetrahedra, corners with four equivalent AsK2As3 trigonal bipyramids, and edges with two equivalent AsK2As3 square pyramids. Both As–As bond lengths are 2.43 Å. In the sixth As+0.27- site, As+0.27- is bonded to one K1+ and three As+0.27- atoms to form AsKAs3 tetrahedra that share corners with three equivalent KAs7 pentagonal bipyramids, corners with two equivalent AsK2As3 square pyramids, corners with two AsKAs3 tetrahedra, and corners with four AsK2As3 trigonal bipyramids.},
doi = {10.17188/1264906},
url = {https://www.osti.gov/biblio/1264906}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}