BaYb2O4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Yb site, Yb(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Yb(2), and two equivalent Yb(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Yb3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1) and three equivalent Yb(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Yb3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Yb(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Yb3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Yb(1), and two equivalent Yb(2) atoms.
BaYb2O4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ba(1)-O(1) bond lengths are 2.87 Å. Both Ba(1)-O(2) bond lengths are 2.74 Å. Both Ba(1)-O(3) bond lengths are 2.77 Å. Both Ba(1)-O(4) bond lengths are 2.83 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. The Yb(1)-O(4) bond length is 2.28 Å. Both Yb(1)-O(1) bond lengths are 2.33 Å. There is one shorter (2.32 Å) and two longer (2.38 Å) Yb(1)-O(3) bond lengths. In the second Yb site, Yb(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. The Yb(2)-O(1) bond length is 2.29 Å. Both Yb(2)-O(4) bond lengths are 2.37 Å. There is one shorter (2.28 Å) and two longer (2.37 Å) Yb(2)-O(2) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Yb(2), and two equivalent Yb(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Yb3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ba(1) and three equivalent Yb(2) atoms to form a mixture of distorted corner and edge-sharing OBa2Yb3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ba(1) and three equivalent Yb(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Yb3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Yb(1), and two equivalent Yb(2) atoms.