CaMoF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Mo(1)F6 octahedra, edges with two equivalent Mo(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 13-47°. Mo(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form MoF6 octahedra that share corners with two equivalent Mo(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Mo(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Mo(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Mo(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Mo(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Mo(1) atoms.
CaMoF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent Mo(1)F6 octahedra, edges with two equivalent Mo(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 13-47°. The Ca(1)-F(3) bond length is 2.21 Å. The Ca(1)-F(4) bond length is 2.21 Å. The Ca(1)-F(5) bond length is 2.46 Å. There is one shorter (2.32 Å) and one longer (2.46 Å) Ca(1)-F(1) bond length. There is one shorter (2.30 Å) and one longer (2.44 Å) Ca(1)-F(2) bond length. Mo(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form MoF6 octahedra that share corners with two equivalent Mo(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. The Mo(1)-F(1) bond length is 2.09 Å. The Mo(1)-F(2) bond length is 2.07 Å. The Mo(1)-F(3) bond length is 2.01 Å. The Mo(1)-F(4) bond length is 2.01 Å. There is one shorter (2.07 Å) and one longer (2.08 Å) Mo(1)-F(5) bond length. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Mo(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Mo(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Mo(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Mo(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Mo(1) atoms.