Materials Data on Cs2As2Se6O by Materials Project

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

DOI:https://doi.org/10.17188/1754548· OSTI ID:1754548

Cs2As2Se6O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to four Se1- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.68–4.00 Å. The Cs–O bond length is 3.26 Å. As3+ is bonded in a distorted T-shaped geometry to three Se1- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.47 Å. There are three inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one As3+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one As3+, and one Se1- atom. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to one As3+ and one O2- atom. The Se–O bond length is 2.05 Å. O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cs1+ and two equivalent Se1- 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: 1754548
• Report Number(s): mp-1192609
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cs-O-Se
Cs2As2Se6O
crystal structure