Materials Data on KSbP(O2F)2 by Materials Project

Abstract

KSbP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.92–3.08 Å. There are a spread of K–F bond distances ranging from 2.65–2.89 Å. Sb5+ is bonded to three O2- and two F1- atoms to form SbO3F2 square pyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.12 Å. There is one shorter (1.93 Å) and one longer (2.00 Å) Sb–F bond length. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO3F2 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb5+ atom.