Materials Data on CsBaPS4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743660· OSTI ID:1743660

CsBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.17 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, three equivalent Ba2+, and one P5+ atom.

• 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: 1743660
• Report Number(s): mp-1192526
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cs-P-S
CsBaPS4
crystal structure