BaVOF4 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. V(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom.
BaVOF4 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. The Ba(1)-O(1) bond length is 2.79 Å. The Ba(1)-F(2) bond length is 2.83 Å. There is one shorter (2.70 Å) and one longer (2.78 Å) Ba(1)-F(1) bond length. There is one shorter (2.85 Å) and one longer (2.95 Å) Ba(1)-F(3) bond length. There is one shorter (2.74 Å) and one longer (2.85 Å) Ba(1)-F(4) bond length. V(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 51°. The V(1)-O(1) bond length is 1.65 Å. The V(1)-F(1) bond length is 1.95 Å. The V(1)-F(3) bond length is 1.95 Å. The V(1)-F(4) bond length is 1.94 Å. There is one shorter (2.02 Å) and one longer (2.24 Å) V(1)-F(2) bond length. O(1) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom.