Materials Data on Cs2Se by Materials Project

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

DOI:https://doi.org/10.17188/1754844· OSTI ID:1754844

The Materials Project

Cs2Se is Cotunnite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs2Se sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cs–Se bond lengths are 3.60 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted corner and edge-sharing CsSe4 tetrahedra. There are three shorter (3.60 Å) and one longer (3.91 Å) Cs–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to seven Cs1+ 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: 1754844
• Report Number(s): mp-1080258
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Cs2Se
Cs-Se