Materials Data on InCu(PSe3)2 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1197655· OSTI ID:1197655

The Materials Project

CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.

• 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: 1197655
• Report Number(s): mp-22449
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
InCu(PSe3)2
Cu-In-P-Se