Ba2CaCuFe2F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(4), one F(6), one F(7), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Fe(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 FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. Cu(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms to form distorted CuF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Fe(1) atom. In the second F site, F(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the third F site, F(7) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one Cu(1) atom. In the fourth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the fifth F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the sixth F site, F(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Fe(1) atom. In the seventh F site, F(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom.
Ba2CaCuFe2F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(4), one F(6), one F(7), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. The Ba(1)-F(1) bond length is 2.72 Å. The Ba(1)-F(4) bond length is 2.77 Å. The Ba(1)-F(6) bond length is 2.99 Å. The Ba(1)-F(7) bond length is 2.99 Å. There is one shorter (2.80 Å) and one longer (2.88 Å) Ba(1)-F(2) bond length. There is one shorter (2.76 Å) and one longer (3.00 Å) Ba(1)-F(3) bond length. There is one shorter (2.79 Å) and one longer (2.87 Å) Ba(1)-F(5) bond length. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Both Ca(1)-F(1) bond lengths are 2.35 Å. Both Ca(1)-F(4) bond lengths are 2.31 Å. Both Ca(1)-F(5) bond lengths are 2.58 Å. Both Ca(1)-F(6) bond lengths are 2.35 Å. Fe(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 FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. The Fe(1)-F(1) bond length is 1.95 Å. The Fe(1)-F(2) bond length is 1.98 Å. The Fe(1)-F(3) bond length is 1.92 Å. The Fe(1)-F(5) bond length is 2.00 Å. The Fe(1)-F(6) bond length is 1.95 Å. The Fe(1)-F(7) bond length is 1.97 Å. Cu(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms to form distorted CuF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. Both Cu(1)-F(2) bond lengths are 2.47 Å. Both Cu(1)-F(4) bond lengths are 1.90 Å. Both Cu(1)-F(7) bond lengths are 1.98 Å. There are seven inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Fe(1) atom. In the second F site, F(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the third F site, F(7) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one Cu(1) atom. In the fourth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Fe(1) atom. In the fifth F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the sixth F site, F(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Fe(1) atom. In the seventh F site, F(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom.