Materials Data on CsPHO3F by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1654082· OSTI ID:1654082

CsPHO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to two equivalent H1+, eight O2-, and two equivalent F1- atoms. There are one shorter (3.28 Å) and one longer (3.36 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.03–3.56 Å. There are one shorter (3.46 Å) and one longer (3.62 Å) Cs–F bond lengths. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. The P–F bond length is 1.62 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two equivalent Cs1+ 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: 1654082
• Report Number(s): mp-1229133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-F-H-O-P
CsPHO3F
crystal structure