CaCrF6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CaF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CrF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom.
CaCrF6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CaF6 octahedra that share corners with six equivalent Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. Both Ca(1)-F(1) bond lengths are 2.27 Å. Both Ca(1)-F(2) bond lengths are 2.26 Å. Both Ca(1)-F(3) bond lengths are 2.27 Å. Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CrF6 octahedra that share corners with six equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. Both Cr(1)-F(1) bond lengths are 1.83 Å. Both Cr(1)-F(2) bond lengths are 1.83 Å. Both Cr(1)-F(3) bond lengths are 1.83 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Cr(1) atom.