Ba3Y4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal planar geometry to three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the third Y site, Y(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the fourth Y site, Y(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(3), one Y(1), one Y(2), and one Y(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Y(2), one Y(3), and one Y(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Y(1), and one Y(3) atom.
Ba3Y4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted trigonal planar geometry to three equivalent O(3) atoms. All Ba(1)-O(3) bond lengths are 2.69 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. All Ba(2)-O(2) bond lengths are 2.78 Å. All Ba(2)-O(3) bond lengths are 2.80 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. All Ba(3)-O(1) bond lengths are 2.79 Å. All Ba(3)-O(3) bond lengths are 2.80 Å. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Y(1)-O(1) bond lengths are 2.29 Å. All Y(1)-O(3) bond lengths are 2.23 Å. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Y(2)-O(1) bond lengths are 2.21 Å. All Y(2)-O(2) bond lengths are 2.41 Å. In the third Y site, Y(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Y(3)-O(2) bond lengths are 2.29 Å. All Y(3)-O(3) bond lengths are 2.23 Å. In the fourth Y site, Y(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Y(4)-O(1) bond lengths are 2.42 Å. All Y(4)-O(2) bond lengths are 2.21 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(3), one Y(1), one Y(2), and one Y(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Y(2), one Y(3), and one Y(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Y(1), and one Y(3) atom.