U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-541000
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-K; K3As11; crystal structure
- OSTI Identifier:
- 1264906
- DOI:
- https://doi.org/10.17188/1264906
Citation Formats
Materials Data on K3As11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264906.
Materials Data on K3As11 by Materials Project. United States. doi:https://doi.org/10.17188/1264906
2020.
"Materials Data on K3As11 by Materials Project". United States. doi:https://doi.org/10.17188/1264906. https://www.osti.gov/servlets/purl/1264906. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1264906,
title = {Materials Data on K3As11 by 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},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}