BaCaMoF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to one F(1), one F(3), one F(5), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted CaF6 octahedra that share corners with three equivalent Mo(1)F6 octahedra and  an edgeedge with one Mo(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Mo(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MoF6 octahedra that share corners with three equivalent Ca(1)F6 octahedra and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Mo(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Mo(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Mo(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom.
BaCaMoF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to one F(1), one F(3), one F(5), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. The Ba(1)-F(1) bond length is 3.11 Å. The Ba(1)-F(3) bond length is 2.89 Å. The Ba(1)-F(5) bond length is 2.97 Å. There is one shorter (2.79 Å) and one longer (2.81 Å) Ba(1)-F(4) bond length. There is one shorter (3.17 Å) and one longer (3.25 Å) Ba(1)-F(6) bond length. There is one shorter (2.60 Å) and one longer (2.66 Å) Ba(1)-F(7) bond length. Ca(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted CaF6 octahedra that share corners with three equivalent Mo(1)F6 octahedra and  an edgeedge with one Mo(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Ca(1)-F(1) bond length is 2.24 Å. The Ca(1)-F(2) bond length is 2.23 Å. The Ca(1)-F(3) bond length is 2.42 Å. The Ca(1)-F(5) bond length is 2.31 Å. The Ca(1)-F(6) bond length is 2.30 Å. The Ca(1)-F(7) bond length is 2.20 Å. Mo(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MoF6 octahedra that share corners with three equivalent Ca(1)F6 octahedra and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Mo(1)-F(1) bond length is 2.09 Å. The Mo(1)-F(2) bond length is 2.10 Å. The Mo(1)-F(3) bond length is 2.13 Å. The Mo(1)-F(4) bond length is 2.10 Å. The Mo(1)-F(5) bond length is 2.12 Å. The Mo(1)-F(6) bond length is 2.11 Å. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Mo(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Mo(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Mo(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Mo(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom.