Ba2CoFeF9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(6), one F(7), one F(8), one F(9), two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(2), two equivalent F(3), two equivalent F(6), and two equivalent F(7) atoms. Fe(1) is bonded to one F(3), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. Co(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(8), and one F(9) atom to form CoF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. There are nine inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Co(1) atom. In the second F site, F(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Fe(1) atom. In the third F site, F(7) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Fe(1) atom. In the fourth F site, F(8) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Co(1) atom. In the fifth F site, F(1) is bonded to one Ba(2), two equivalent Ba(1), and one Co(1) atom to form distorted edge-sharing FBa3Co tetrahedra. In the sixth F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Co(1) atom. In the seventh F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Co(1) atom. In the eighth F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Fe(1) atom. In the ninth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Fe(1), and one Co(1) atom.
Ba2CoFeF9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(6), one F(7), one F(8), one F(9), two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms. The Ba(1)-F(6) bond length is 2.83 Å. The Ba(1)-F(7) bond length is 2.79 Å. The Ba(1)-F(8) bond length is 2.82 Å. The Ba(1)-F(9) bond length is 2.82 Å. There is one shorter (2.71 Å) and one longer (2.79 Å) Ba(1)-F(1) bond length. There is one shorter (2.92 Å) and one longer (2.95 Å) Ba(1)-F(4) bond length. There is one shorter (2.66 Å) and one longer (2.78 Å) Ba(1)-F(5) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(2), two equivalent F(3), two equivalent F(6), and two equivalent F(7) atoms. The Ba(2)-F(1) bond length is 2.91 Å. The Ba(2)-F(5) bond length is 2.74 Å. There is one shorter (2.68 Å) and one longer (2.90 Å) Ba(2)-F(2) bond length. There is one shorter (2.83 Å) and one longer (2.91 Å) Ba(2)-F(3) bond length. There is one shorter (2.89 Å) and one longer (3.17 Å) Ba(2)-F(6) bond length. There is one shorter (2.91 Å) and one longer (2.96 Å) Ba(2)-F(7) bond length. Fe(1) is bonded to one F(3), one F(4), one F(6), one F(7), one F(8), and one F(9) atom to form FeF6 octahedra that share corners with three equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. The Fe(1)-F(3) bond length is 1.91 Å. The Fe(1)-F(4) bond length is 2.04 Å. The Fe(1)-F(6) bond length is 1.94 Å. The Fe(1)-F(7) bond length is 1.95 Å. The Fe(1)-F(8) bond length is 1.99 Å. The Fe(1)-F(9) bond length is 1.96 Å. Co(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(8), and one F(9) atom to form CoF6 octahedra that share corners with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. The Co(1)-F(1) bond length is 2.03 Å. The Co(1)-F(2) bond length is 1.96 Å. The Co(1)-F(4) bond length is 2.17 Å. The Co(1)-F(5) bond length is 2.03 Å. The Co(1)-F(8) bond length is 2.06 Å. The Co(1)-F(9) bond length is 2.12 Å. There are nine inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Co(1) atom. In the second F site, F(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Fe(1) atom. In the third F site, F(7) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Fe(1) atom. In the fourth F site, F(8) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Co(1) atom. In the fifth F site, F(1) is bonded to one Ba(2), two equivalent Ba(1), and one Co(1) atom to form distorted edge-sharing FBa3Co tetrahedra. In the sixth F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one Co(1) atom. In the seventh F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one Co(1) atom. In the eighth F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Fe(1) atom. In the ninth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Fe(1), and one Co(1) atom.