Ba2Fe2ClF7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(4), and four equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. In the second Fe site, Fe(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. Cl(1) is bonded to three equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted ClBa3Fe2 trigonal bipyramids that share corners with four equivalent F(4)Ba3Fe tetrahedra, corners with ten equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids, edges with two equivalent F(2)Ba3Fe tetrahedra, edges with two equivalent F(4)Ba3Fe tetrahedra, and edges with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Fe(2) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(2)Ba3Fe tetrahedra, corners with six equivalent F(4)Ba3Fe tetrahedra, corners with five equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(4)Ba3Fe tetrahedra, edges with three equivalent F(2)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Fe(1) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(4)Ba3Fe tetrahedra, corners with six equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(2)Ba3Fe tetrahedra, edges with three equivalent F(4)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid.
Ba2Fe2ClF7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(4), and four equivalent F(2) atoms. There are two shorter (3.36 Å) and one longer (3.46 Å) Ba(1)-Cl(1) bond length. Both Ba(1)-F(4) bond lengths are 2.69 Å. All Ba(1)-F(2) bond lengths are 2.72 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), four equivalent F(1), and four equivalent F(4) atoms. Both Ba(2)-F(2) bond lengths are 2.83 Å. Both Ba(2)-F(3) bond lengths are 2.94 Å. There are two shorter (3.13 Å) and two longer (3.21 Å) Ba(2)-F(1) bond lengths. There are two shorter (2.81 Å) and two longer (2.84 Å) Ba(2)-F(4) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. The Fe(1)-Cl(1) bond length is 2.61 Å. The Fe(1)-F(3) bond length is 2.13 Å. Both Fe(1)-F(1) bond lengths are 2.06 Å. Both Fe(1)-F(4) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to one Cl(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form distorted corner-sharing FeClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. The Fe(2)-Cl(1) bond length is 2.60 Å. The Fe(2)-F(3) bond length is 2.11 Å. Both Fe(2)-F(1) bond lengths are 2.06 Å. Both Fe(2)-F(2) bond lengths are 2.08 Å. Cl(1) is bonded to three equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted ClBa3Fe2 trigonal bipyramids that share corners with four equivalent F(4)Ba3Fe tetrahedra, corners with ten equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids, edges with two equivalent F(2)Ba3Fe tetrahedra, edges with two equivalent F(4)Ba3Fe tetrahedra, and edges with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded to one Ba(2), two equivalent Ba(1), and one Fe(2) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(2)Ba3Fe tetrahedra, corners with six equivalent F(4)Ba3Fe tetrahedra, corners with five equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(4)Ba3Fe tetrahedra, edges with three equivalent F(2)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded to one Ba(1), two equivalent Ba(2), and one Fe(1) atom to form distorted FBa3Fe tetrahedra that share corners with two equivalent F(4)Ba3Fe tetrahedra, corners with six equivalent F(2)Ba3Fe tetrahedra, corners with two equivalent Cl(1)Ba3Fe2 trigonal bipyramids,  an edgeedge with one F(2)Ba3Fe tetrahedra, edges with three equivalent F(4)Ba3Fe tetrahedra, and  an edgeedge with one Cl(1)Ba3Fe2 trigonal bipyramid.