Materials Data on K2PO3F by Materials Project
K2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. The K–F bond length is 2.81 Å. In the second K1+ site, K1+ is bonded to seven O2- and one F1- atom to form distorted KO7F hexagonal bipyramids that share corners with six equivalent KO7F hexagonal bipyramids, corners with two equivalent PO3F tetrahedra, edges with two equivalent KO7F hexagonal bipyramids, and edges with three equivalent PO3F tetrahedra. There are a spread of K–O bond distances ranging from 2.92–3.07 Å. The K–F bond length is 2.72 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO7F hexagonal bipyramids and edges with three equivalent KO7F hexagonal bipyramids. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1280396
- Report Number(s):
- mp-6441
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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