Materials Data on CaSbF5 by Materials Project

Abstract

CaSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent SbF5 square pyramids and an edgeedge with one CaF6 octahedra. There are a spread of Ca–F bond distances ranging from 2.24–2.39 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Sb–F bond distances ranging from 2.01–2.26 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Sb3+ atom.