Materials Data on K3(CuS)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1737056· OSTI ID:1737056

K3(CuS)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of K–S bond distances ranging from 3.24–3.34 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are four shorter (3.17 Å) and two longer (3.23 Å) K–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.33–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five K1+ and three Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four K1+ and four Cu+1.25+ atoms.

• 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: 1737056
• Report Number(s): mp-1120730
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-K-S
K3(CuS)4
crystal structure