Materials Data on KPH3O3F by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286226· OSTI ID:1286226

KPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. There are one shorter (2.68 Å) and one longer (2.78 Å) K–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.34 Å. The H–F bond length is 1.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H+0.33+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H+0.33+ 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: 1286226
• Report Number(s): mp-706608
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-K-O-P
KPH3O3F
crystal structure