Materials Data on Cs3PSe4 by Materials Project

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

DOI:https://doi.org/10.17188/1272850· OSTI ID:1272850

Cs3PSe4 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 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.86 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form edge-sharing SeCs5P octahedra.

• 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: 1272850
• Report Number(s): mp-583193
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-P-Se
Cs3PSe4
crystal structure