Materials Data on CsPPbSe4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716880· OSTI ID:1716880

CsPbPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. Pb2+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.06–3.74 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.21 Å) and three longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pb2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, 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: 1716880
• Report Number(s): mp-1193277
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-P-Pb-Se
CsPPbSe4
crystal structure