Materials Data on KSbClF3 by Materials Project

Abstract

KSbClF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three equivalent Cl1- and five F1- atoms. There are a spread of K–Cl bond distances ranging from 3.39–3.46 Å. There are a spread of K–F bond distances ranging from 2.67–2.97 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 3.04–3.22 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–F bond length. Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+, three equivalent Sb3+, and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.13–3.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and three equivalent Cl1- atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Sb3+, and two equivalent Cl1- atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb3+, and three equivalent Cl1- atoms.