BaYV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra and corners with nine equivalent V(1)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra, and corners with four equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra and corners with six equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form corner-sharing OV4 tetrahedra. In the third O site, O(3) is bonded to one Ba(1), one Y(1), and two equivalent V(1) atoms to form distorted OBaYV2 trigonal pyramids that share corners with two equivalent O(2)V4 tetrahedra, corners with two equivalent O(3)BaYV2 trigonal pyramids, and edges with two equivalent O(3)BaYV2 trigonal pyramids.
BaYV4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Ba(1)-O(3) bond lengths are 2.79 Å. All Ba(1)-O(1) bond lengths are 3.26 Å. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra and corners with nine equivalent V(1)O4 tetrahedra. All Y(1)-O(1) bond lengths are 2.31 Å. All Y(1)-O(3) bond lengths are 2.29 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra, and corners with four equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. The V(1)-O(1) bond length is 2.00 Å. The V(1)-O(2) bond length is 2.09 Å. Both V(1)-O(3) bond lengths are 2.01 Å. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra and corners with six equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The V(2)-O(2) bond length is 1.96 Å. All V(2)-O(1) bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form corner-sharing OV4 tetrahedra. In the third O site, O(3) is bonded to one Ba(1), one Y(1), and two equivalent V(1) atoms to form distorted OBaYV2 trigonal pyramids that share corners with two equivalent O(2)V4 tetrahedra, corners with two equivalent O(3)BaYV2 trigonal pyramids, and edges with two equivalent O(3)BaYV2 trigonal pyramids.