Materials Data on CuSn(O2F3)2 by Materials Project

Abstract

CuSn(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSn(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.30 Å. Sn is bonded to six F atoms to form SnF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sn atom. In the second F site, F is bonded in a single-bond geometry to one Sn atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sn atom.