Materials Data on ZnSnF5 by Materials Project

Abstract

ZnSnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to four F1- atoms to form ZnF4 tetrahedra that share corners with four equivalent SnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There is two shorter (1.92 Å) and two longer (1.99 Å) Zn–F bond length. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with four equivalent ZnF4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.15 Å) and two longer (2.16 Å) Sn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom.