Materials Data on CsAs2Se3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280507· OSTI ID:1280507

CsAs2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–3.94 Å. There are three inequivalent As+2.50+ sites. In the first As+2.50+ site, As+2.50+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) As–Se bond lengths. In the second As+2.50+ site, As+2.50+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.47 Å) As–Se bond lengths. In the third As+2.50+ site, As+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one As+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ 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: 1280507
• Report Number(s): mp-645172
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cs-Se
CsAs2Se3
crystal structure