Materials Data on K(Cu2As)2 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1309180· OSTI ID:1309180

The Materials Project

K(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form distorted edge-sharing KAs6 octahedra. All K–As bond lengths are 3.37 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.50 Å) and three longer (2.76 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.44 Å. As3- is bonded in a 10-coordinate geometry to three equivalent K1+ and seven Cu+1.25+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1309180
• Report Number(s): mp-8608
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
K(Cu2As)2
As-Cu-K