CaCr3F6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Cr(2), and one Cr(3) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cr(1), and one Cr(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Ca(1) and one Cr(2) atom.
CaCr3F6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Ca(1)-F(1) bond lengths are 2.35 Å. Both Ca(1)-F(2) bond lengths are 2.27 Å. Both Ca(1)-F(3) bond lengths are 2.26 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a linear geometry to two equivalent F(2) atoms. Both Cr(1)-F(2) bond lengths are 2.00 Å. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Both Cr(2)-F(1) bond lengths are 2.03 Å. Both Cr(2)-F(3) bond lengths are 1.96 Å. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. Both Cr(3)-F(1) bond lengths are 2.11 Å. Both Cr(3)-F(2) bond lengths are 2.53 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Cr(2), and one Cr(3) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cr(1), and one Cr(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one Ca(1) and one Cr(2) atom.