KBa2(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with six equivalent K(1)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O6 octahedra, and faces with six equivalent Bi(2)O6 octahedra. Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent K(1)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent K(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Bi(1)O6 octahedra, and faces with five equivalent Bi(2)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(2)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. In the second Bi site, Bi(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra, corners with three equivalent Bi(2)O6 octahedra, faces with three equivalent K(1)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), three equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OKBa3Bi2 octahedra that share corners with eight equivalent O(2)K2Ba2Bi2 octahedra, corners with fourteen equivalent O(1)KBa3Bi2 octahedra, edges with two equivalent O(2)K2Ba2Bi2 octahedra, edges with two equivalent O(1)KBa3Bi2 octahedra, faces with two equivalent O(2)K2Ba2Bi2 octahedra, and faces with six equivalent O(1)KBa3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent K(1), two equivalent Ba(1), and two equivalent Bi(2) atoms to form distorted OK2Ba2Bi2 octahedra that share corners with six equivalent O(2)K2Ba2Bi2 octahedra, corners with sixteen equivalent O(1)KBa3Bi2 octahedra, edges with four equivalent O(1)KBa3Bi2 octahedra, faces with four equivalent O(2)K2Ba2Bi2 octahedra, and faces with four equivalent O(1)KBa3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
KBa2(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with six equivalent K(1)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Bi(1)O6 octahedra, and faces with six equivalent Bi(2)O6 octahedra. All K(1)-O(1) bond lengths are 3.19 Å. All K(1)-O(2) bond lengths are 3.09 Å. Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent K(1)O12 cuboctahedra, corners with nine equivalent Ba(1)O12 cuboctahedra, faces with three equivalent K(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Bi(1)O6 octahedra, and faces with five equivalent Bi(2)O6 octahedra. All Ba(1)-O(2) bond lengths are 3.08 Å. There are three shorter (3.01 Å) and six longer (3.10 Å) Ba(1)-O(1) bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(2)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi(1)-O(1) bond lengths are 2.18 Å. In the second Bi site, Bi(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra, corners with three equivalent Bi(2)O6 octahedra, faces with three equivalent K(1)O12 cuboctahedra, and faces with five equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. All Bi(2)-O(1) bond lengths are 2.22 Å. All Bi(2)-O(2) bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), three equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OKBa3Bi2 octahedra that share corners with eight equivalent O(2)K2Ba2Bi2 octahedra, corners with fourteen equivalent O(1)KBa3Bi2 octahedra, edges with two equivalent O(2)K2Ba2Bi2 octahedra, edges with two equivalent O(1)KBa3Bi2 octahedra, faces with two equivalent O(2)K2Ba2Bi2 octahedra, and faces with six equivalent O(1)KBa3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent K(1), two equivalent Ba(1), and two equivalent Bi(2) atoms to form distorted OK2Ba2Bi2 octahedra that share corners with six equivalent O(2)K2Ba2Bi2 octahedra, corners with sixteen equivalent O(1)KBa3Bi2 octahedra, edges with four equivalent O(1)KBa3Bi2 octahedra, faces with four equivalent O(2)K2Ba2Bi2 octahedra, and faces with four equivalent O(1)KBa3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.