Ba4CaFe4Cu2F28 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one F(12), one F(13), one F(2), one F(3), one F(5), two equivalent F(4), two equivalent F(6), and two equivalent F(8) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(1), one F(10), one F(14), one F(2), one F(3), one F(9), two equivalent F(11), and two equivalent F(7) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(10), two equivalent F(11), and two equivalent F(9) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(13), one F(14), one F(3), one F(4), one F(6), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the second Fe site, Fe(2) is bonded to one F(1), one F(11), one F(12), one F(2), one F(7), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. Cu(1) is bonded to one F(10), one F(12), one F(14), one F(2), one F(3), and one F(5) atom to form distorted CuF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Fe(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Fe(1) atom. In the seventh F site, F(7) is bonded in a 1-coordinate geometry to two equivalent Ba(2) and one Fe(2) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the ninth F site, F(9) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(1), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one Cu(1) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ca(1), and one Fe(2) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(2), and one Cu(1) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Ba(1) and one Fe(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(1), and one Cu(1) atom.
Ba4CaFe4Cu2F28 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one F(12), one F(13), one F(2), one F(3), one F(5), two equivalent F(4), two equivalent F(6), and two equivalent F(8) atoms. The Ba(1)-F(12) bond length is 3.20 Å. The Ba(1)-F(13) bond length is 2.62 Å. The Ba(1)-F(2) bond length is 3.00 Å. The Ba(1)-F(3) bond length is 3.14 Å. The Ba(1)-F(5) bond length is 2.88 Å. There is one shorter (2.80 Å) and one longer (3.22 Å) Ba(1)-F(4) bond length. There is one shorter (2.66 Å) and one longer (2.70 Å) Ba(1)-F(6) bond length. There is one shorter (2.81 Å) and one longer (3.23 Å) Ba(1)-F(8) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(1), one F(10), one F(14), one F(2), one F(3), one F(9), two equivalent F(11), and two equivalent F(7) atoms. The Ba(2)-F(1) bond length is 2.76 Å. The Ba(2)-F(10) bond length is 2.85 Å. The Ba(2)-F(14) bond length is 3.05 Å. The Ba(2)-F(2) bond length is 2.84 Å. The Ba(2)-F(3) bond length is 2.69 Å. The Ba(2)-F(9) bond length is 3.12 Å. There is one shorter (2.87 Å) and one longer (2.97 Å) Ba(2)-F(11) bond length. There is one shorter (2.69 Å) and one longer (3.05 Å) Ba(2)-F(7) bond length. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(10), two equivalent F(11), and two equivalent F(9) atoms. Both Ca(1)-F(1) bond lengths are 2.36 Å. Both Ca(1)-F(10) bond lengths are 2.38 Å. Both Ca(1)-F(11) bond lengths are 2.58 Å. Both Ca(1)-F(9) bond lengths are 2.35 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(13), one F(14), one F(3), one F(4), one F(6), and one F(8) atom to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. The Fe(1)-F(13) bond length is 1.85 Å. The Fe(1)-F(14) bond length is 2.17 Å. The Fe(1)-F(3) bond length is 2.01 Å. The Fe(1)-F(4) bond length is 1.98 Å. The Fe(1)-F(6) bond length is 1.94 Å. The Fe(1)-F(8) bond length is 1.88 Å. In the second Fe site, Fe(2) is bonded to one F(1), one F(11), one F(12), one F(2), one F(7), and one F(9) atom to form FeF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. The Fe(2)-F(1) bond length is 1.95 Å. The Fe(2)-F(11) bond length is 1.99 Å. The Fe(2)-F(12) bond length is 2.03 Å. The Fe(2)-F(2) bond length is 1.96 Å. The Fe(2)-F(7) bond length is 1.92 Å. The Fe(2)-F(9) bond length is 1.96 Å. Cu(1) is bonded to one F(10), one F(12), one F(14), one F(2), one F(3), and one F(5) atom to form distorted CuF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. The Cu(1)-F(10) bond length is 1.84 Å. The Cu(1)-F(12) bond length is 1.89 Å. The Cu(1)-F(14) bond length is 1.85 Å. The Cu(1)-F(2) bond length is 2.51 Å. The Cu(1)-F(3) bond length is 2.41 Å. The Cu(1)-F(5) bond length is 1.77 Å. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Fe(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Fe(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Fe(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Fe(1) atom. In the seventh F site, F(7) is bonded in a 1-coordinate geometry to two equivalent Ba(2) and one Fe(2) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the ninth F site, F(9) is bonded in a 2-coordinate geometry to one Ba(2), one Ca(1), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Ba(2), one Ca(1), and one Cu(1) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ca(1), and one Fe(2) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(2), and one Cu(1) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Ba(1) and one Fe(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(1), and one Cu(1) atom.