BaFe2F7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(2), two equivalent F(3), two equivalent F(5), and three equivalent F(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), one F(5), one F(7), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are seven inequivalent F sites. In the first F site, F(6) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(2) atom. In the second F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the third F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Fe(1) atoms. In the fourth F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Fe(2) atom. In the fifth F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the seventh F site, F(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom.
BaFe2F7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(4), one F(7), two equivalent F(2), two equivalent F(3), two equivalent F(5), and three equivalent F(6) atoms. The Ba(1)-F(1) bond length is 2.74 Å. The Ba(1)-F(4) bond length is 2.81 Å. The Ba(1)-F(7) bond length is 3.14 Å. There is one shorter (2.66 Å) and one longer (2.67 Å) Ba(1)-F(2) bond length. There is one shorter (2.93 Å) and one longer (3.06 Å) Ba(1)-F(3) bond length. There is one shorter (3.01 Å) and one longer (3.08 Å) Ba(1)-F(5) bond length. There are a spread of Ba(1)-F(6) bond distances ranging from 2.81-2.88 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(3), one F(4), one F(5), one F(7), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(1)-F(3) bond length is 2.04 Å. The Fe(1)-F(4) bond length is 1.95 Å. The Fe(1)-F(5) bond length is 2.02 Å. The Fe(1)-F(7) bond length is 1.98 Å. Both Fe(1)-F(1) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(2)-F(2) bond length is 1.91 Å. The Fe(2)-F(3) bond length is 1.99 Å. The Fe(2)-F(4) bond length is 2.04 Å. The Fe(2)-F(5) bond length is 2.01 Å. The Fe(2)-F(6) bond length is 2.00 Å. The Fe(2)-F(7) bond length is 1.97 Å. There are seven inequivalent F sites. In the first F site, F(6) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(2) atom. In the second F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the third F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Fe(1) atoms. In the fourth F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Fe(2) atom. In the fifth F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the seventh F site, F(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Fe(2) atom.