CaVF4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one V(1) atom. In the second F site, F(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form a mixture of corner and edge-sharing FCa2V2 tetrahedra.
CaVF4 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two shorter (2.26 Å) and two longer (2.34 Å) Ca(1)-F(1) bond lengths. There are two shorter (2.46 Å) and two longer (2.53 Å) Ca(1)-F(2) bond lengths. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. Both V(1)-F(1) bond lengths are 2.04 Å. There are two shorter (2.21 Å) and two longer (2.30 Å) V(1)-F(2) bond lengths. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one V(1) atom. In the second F site, F(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form a mixture of corner and edge-sharing FCa2V2 tetrahedra.