Materials Data on Ba3SnF6 by Materials Project
(BaF2)3Sn crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one BaF2 framework. In the BaF2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of Ba–F bond distances ranging from 2.61–2.70 Å. In the second Ba site, Ba is bonded to six F atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ba–F bond distances ranging from 2.54–2.71 Å. In the third Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are four shorter (2.63 Å) and two longer (2.67 Å) Ba–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ba atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Ba atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Ba atoms.