Materials Data on Ca3CrF6 by Materials Project
Ca3CrF6 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 in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.13 Å. In the second Ca site, Ca is bonded in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.12 Å. In the third Ca site, Ca is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.17 Å) and two longer (2.21 Å) Ca–F bond lengths. Cr is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cr–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Ca and one Cr atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two Ca atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Cr atom.