Materials Data on CaSn2F6 by Materials Project
CaSn2F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.49 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.71 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Sn2+ atom.