Materials Data on K3AsS3 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1676993· OSTI ID:1676993

K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1676993
• Report Number(s): mp-1193111
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-K-S
K3AsS3
crystal structure