Materials Data on KPH3O4F by Materials Project
KPH3O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.90–3.20 Å. There are one shorter (2.61 Å) and one longer (2.73 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.05 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four 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 H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ 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:
- 1291771
- Report Number(s):
- mp-761185
- Country of Publication:
- United States
- Language:
- English
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