Materials Data on Ca3SnF6 by Materials Project
Ca3SnF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six F atoms to form a mixture of edge and corner-sharing CaF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ca–F bond distances ranging from 2.23–2.34 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.18 Å) and two longer (2.36 Å) Ca–F bond lengths. In the third Ca site, Ca is bonded to six F atoms to form a mixture of edge and corner-sharing CaF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ca–F bond distances ranging from 2.29–2.37 Å. Sn is bonded in a linear geometry to two equivalent F atoms. Both Sn–F bond lengths are 2.44 Å. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Ca atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to two Ca and one Sn atom. In the third F site, F is bonded in a trigonal planar geometry to three Ca atoms.