KBaY(BO3)2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Y(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ba(1), one Y(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), two equivalent Ba(1), one Y(1), and one B(2) atom.
KBaY(BO3)2 crystallizes in the trigonal R3m space group. K(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. All K(1)-O(2) bond lengths are 3.13 Å. All K(1)-O(1) bond lengths are 2.81 Å. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. All Ba(1)-O(1) bond lengths are 2.92 Å. All Ba(1)-O(2) bond lengths are 2.88 Å. Y(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. All Y(1)-O(1) bond lengths are 2.26 Å. All Y(1)-O(2) bond lengths are 2.28 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All B(1)-O(1) bond lengths are 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All B(2)-O(2) bond lengths are 1.39 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ba(1), one Y(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(1), two equivalent Ba(1), one Y(1), and one B(2) atom.