BaCaCuF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(3), 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 Cu(1)F6 octahedra and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Cu(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 CuF6 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 56-62°. 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 Cu(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cu(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 Cu(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 Cu(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.
BaCaCuF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. The Ba(1)-F(1) bond length is 2.99 Å. The Ba(1)-F(5) bond length is 2.92 Å. There is one shorter (2.95 Å) and one longer (3.23 Å) Ba(1)-F(3) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Ba(1)-F(4) bond length. There is one shorter (3.01 Å) and one longer (3.13 Å) Ba(1)-F(6) bond length. There is one shorter (2.58 Å) and one longer (2.62 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 Cu(1)F6 octahedra and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Ca(1)-F(1) bond length is 2.22 Å. The Ca(1)-F(2) bond length is 2.26 Å. The Ca(1)-F(3) bond length is 2.44 Å. The Ca(1)-F(5) bond length is 2.30 Å. The Ca(1)-F(6) bond length is 2.28 Å. The Ca(1)-F(7) bond length is 2.16 Å. Cu(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 CuF6 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 56-62°. The Cu(1)-F(1) bond length is 1.92 Å. The Cu(1)-F(2) bond length is 1.92 Å. The Cu(1)-F(3) bond length is 1.94 Å. The Cu(1)-F(4) bond length is 1.91 Å. The Cu(1)-F(5) bond length is 1.94 Å. The Cu(1)-F(6) bond length is 1.95 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 Cu(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cu(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 Cu(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 Cu(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.