U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K6Sn3As5 by Materials Project
Abstract
K6Sn3As5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one SnAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, an edgeedge with one SnAs4 tetrahedra, and edges with three equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.39–3.67 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.53–3.77 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.73 Å. In the fourth K1+ site, K1+ is bonded in a square co-planar geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.46–3.64 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All K–As bond lengths are 3.59 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-28728
- 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; K6Sn3As5; As-K-Sn
- OSTI Identifier:
- 1202793
- DOI:
- https://doi.org/10.17188/1202793
Citation Formats
The Materials Project. Materials Data on K6Sn3As5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202793.
The Materials Project. Materials Data on K6Sn3As5 by Materials Project. United States. doi:https://doi.org/10.17188/1202793
The Materials Project. 2020.
"Materials Data on K6Sn3As5 by Materials Project". United States. doi:https://doi.org/10.17188/1202793. https://www.osti.gov/servlets/purl/1202793. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202793,
title = {Materials Data on K6Sn3As5 by Materials Project},
author = {The Materials Project},
abstractNote = {K6Sn3As5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one SnAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, an edgeedge with one SnAs4 tetrahedra, and edges with three equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.39–3.67 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.53–3.77 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.73 Å. In the fourth K1+ site, K1+ is bonded in a square co-planar geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.46–3.64 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All K–As bond lengths are 3.59 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Sn–As bond lengths. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Sn–As bond lengths. In the third Sn3+ site, Sn3+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with two equivalent KAs5 trigonal bipyramids, an edgeedge with one SnAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.64 Å) and two longer (2.71 Å) Sn–As bond lengths. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six K1+ and two Sn3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six K1+ and two Sn3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn3+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn3+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to seven K1+ and two equivalent Sn3+ atoms.},
doi = {10.17188/1202793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}