Ba2V2FeHO9 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 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), three equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second V site, V(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Fe(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2) and one V(2) atom.
Ba2V2FeHO9 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 11-coordinate geometry to one O(5), one O(6), two equivalent O(1), three equivalent O(4), and four equivalent O(2) atoms. The Ba(1)-O(5) bond length is 2.94 Å. The Ba(1)-O(6) bond length is 2.75 Å. Both Ba(1)-O(1) bond lengths are 2.98 Å. There is one shorter (3.04 Å) and two longer (3.21 Å) Ba(1)-O(4) bond lengths. There are two shorter (2.75 Å) and two longer (2.92 Å) Ba(1)-O(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(1), and two equivalent O(2) atoms. The Ba(2)-O(3) bond length is 3.03 Å. The Ba(2)-O(4) bond length is 2.78 Å. The Ba(2)-O(6) bond length is 3.12 Å. The Ba(2)-O(7) bond length is 2.82 Å. Both Ba(2)-O(1) bond lengths are 2.80 Å. Both Ba(2)-O(2) bond lengths are 2.74 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. The V(1)-O(4) bond length is 1.71 Å. The V(1)-O(6) bond length is 1.71 Å. Both V(1)-O(1) bond lengths are 1.79 Å. In the second V site, V(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The V(2)-O(3) bond length is 1.85 Å. The V(2)-O(7) bond length is 1.72 Å. Both V(2)-O(2) bond lengths are 1.72 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(3) bond lengths are 2.11 Å. Both Fe(1)-O(5) bond lengths are 2.04 Å. H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 1.00 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(2), one V(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Fe(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2) and one V(2) atom.