Fe2CuH4(OF4)2 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Cu(1)O2F4 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 24-56°. Cu(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CuO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one H(1), and one H(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Fe(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms.
Fe2CuH4(OF4)2 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form FeF6 octahedra that share corners with two equivalent Cu(1)O2F4 octahedra and corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 24-56°. The Fe(1)-F(2) bond length is 1.95 Å. The Fe(1)-F(3) bond length is 1.93 Å. The Fe(1)-F(4) bond length is 1.96 Å. The Fe(1)-F(5) bond length is 1.95 Å. There is one shorter (1.95 Å) and one longer (1.99 Å) Fe(1)-F(1) bond length. Cu(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CuO2F4 octahedra that share corners with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-F(2) bond lengths are 1.93 Å. Both Cu(1)-F(3) bond lengths are 2.54 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.99 Å. O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one H(1), and one H(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Fe(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms.