Materials Data on Ba(Cu2As)2 by Materials Project

Dataset · Sun Apr 26 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191541· OSTI ID:1191541

The Materials Project

Ba(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form edge-sharing BaAs6 octahedra. All Ba–As bond lengths are 3.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.79 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Ba2+ and seven Cu1+ 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: 1191541
• Report Number(s): mp-16052
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

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