K2Ba6Yb3Bi5O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. K(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(6), and four equivalent O(7) atoms to form KO12 cuboctahedra that share corners with two equivalent K(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Yb(2)O6 octahedra, faces with two equivalent Bi(2)O6 octahedra, and faces with four equivalent Bi(3)O6 octahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(3), one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra,  a faceface with one Yb(1)O6 octahedra,  a faceface with one Bi(1)O6 octahedra, faces with two equivalent Yb(2)O6 octahedra, faces with two equivalent Bi(2)O6 octahedra, and faces with two equivalent Bi(3)O6 octahedra. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(3), four equivalent O(2), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent K(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Yb(1)O6 octahedra, faces with two equivalent Yb(2)O6 octahedra, faces with two equivalent Bi(1)O6 octahedra, and faces with two equivalent Bi(2)O6 octahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form YbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Yb site, Yb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form YbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Yb(1)O6 octahedra, corners with four equivalent Yb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Yb(1)O6 octahedra, corners with two equivalent Yb(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Bi site, Bi(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with two equivalent Yb(2)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Ba(2), two equivalent Ba(1), one Yb(2), and one Bi(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Yb(2), and one Bi(1) atom to form distorted OBa4YbBi octahedra that share  a cornercorner with one O(2)Ba4YbBi octahedra, corners with two equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(6)K2Ba2Bi2 octahedra,  an edgeedge with one O(2)Ba4YbBi octahedra, and faces with three equivalent O(2)Ba4YbBi octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Yb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Ba(1), and two equivalent Bi(3) atoms to form distorted OK2Ba2Bi2 octahedra that share corners with four equivalent O(2)Ba4YbBi octahedra, corners with four equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(6)K2Ba2Bi2 octahedra, and faces with four equivalent O(6)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Yb(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded to two equivalent K(1), two equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OK2Ba2Bi2 octahedra that share corners with two equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(2)Ba4YbBi octahedra, corners with four equivalent O(6)K2Ba2Bi2 octahedra, faces with two equivalent O(4)K2Ba2Bi2 octahedra, and faces with two equivalent O(6)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(1), one Yb(2), and one Bi(3) atom.
K2Ba6Yb3Bi5O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. K(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(6), and four equivalent O(7) atoms to form KO12 cuboctahedra that share corners with two equivalent K(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Yb(2)O6 octahedra, faces with two equivalent Bi(2)O6 octahedra, and faces with four equivalent Bi(3)O6 octahedra. Both K(1)-O(1) bond lengths are 3.09 Å. Both K(1)-O(4) bond lengths are 3.09 Å. All K(1)-O(6) bond lengths are 3.14 Å. All K(1)-O(7) bond lengths are 3.15 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(3), one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra,  a faceface with one Yb(1)O6 octahedra,  a faceface with one Bi(1)O6 octahedra, faces with two equivalent Yb(2)O6 octahedra, faces with two equivalent Bi(2)O6 octahedra, and faces with two equivalent Bi(3)O6 octahedra. The Ba(1)-O(3) bond length is 3.09 Å. The Ba(1)-O(4) bond length is 3.05 Å. Both Ba(1)-O(1) bond lengths are 3.09 Å. Both Ba(1)-O(2) bond lengths are 3.09 Å. Both Ba(1)-O(5) bond lengths are 3.07 Å. Both Ba(1)-O(6) bond lengths are 3.01 Å. Both Ba(1)-O(7) bond lengths are 3.00 Å. In the second Ba site, Ba(2) is bonded to two equivalent O(1), two equivalent O(3), four equivalent O(2), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent K(1)O12 cuboctahedra, corners with two equivalent Ba(2)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Yb(1)O6 octahedra, faces with two equivalent Yb(2)O6 octahedra, faces with two equivalent Bi(1)O6 octahedra, and faces with two equivalent Bi(2)O6 octahedra. Both Ba(2)-O(1) bond lengths are 3.06 Å. Both Ba(2)-O(3) bond lengths are 3.09 Å. All Ba(2)-O(2) bond lengths are 3.07 Å. All Ba(2)-O(5) bond lengths are 3.11 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form YbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Yb(1)-O(3) bond lengths are 2.24 Å. All Yb(1)-O(5) bond lengths are 2.27 Å. In the second Yb site, Yb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form YbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. Both Yb(2)-O(1) bond lengths are 2.27 Å. Both Yb(2)-O(2) bond lengths are 2.27 Å. Both Yb(2)-O(7) bond lengths are 2.23 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Yb(1)O6 octahedra, corners with four equivalent Yb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Bi(1)-O(3) bond lengths are 2.10 Å. All Bi(1)-O(2) bond lengths are 2.15 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Yb(1)O6 octahedra, corners with two equivalent Yb(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both Bi(2)-O(1) bond lengths are 2.09 Å. Both Bi(2)-O(5) bond lengths are 2.09 Å. Both Bi(2)-O(6) bond lengths are 2.20 Å. In the third Bi site, Bi(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with two equivalent Yb(2)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Bi(3)-O(4) bond lengths are 2.17 Å. Both Bi(3)-O(6) bond lengths are 2.16 Å. Both Bi(3)-O(7) bond lengths are 2.07 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Ba(2), two equivalent Ba(1), one Yb(2), and one Bi(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Yb(2), and one Bi(1) atom to form distorted OBa4YbBi octahedra that share  a cornercorner with one O(2)Ba4YbBi octahedra, corners with two equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(6)K2Ba2Bi2 octahedra,  an edgeedge with one O(2)Ba4YbBi octahedra, and faces with three equivalent O(2)Ba4YbBi octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Yb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Ba(1), and two equivalent Bi(3) atoms to form distorted OK2Ba2Bi2 octahedra that share corners with four equivalent O(2)Ba4YbBi octahedra, corners with four equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(6)K2Ba2Bi2 octahedra, and faces with four equivalent O(6)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Yb(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded to two equivalent K(1), two equivalent Ba(1), one Bi(2), and one Bi(3) atom to form distorted OK2Ba2Bi2 octahedra that share corners with two equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(2)Ba4YbBi octahedra, corners with four equivalent O(6)K2Ba2Bi2 octahedra, faces with two equivalent O(4)K2Ba2Bi2 octahedra, and faces with two equivalent O(6)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Ba(1), one Yb(2), and one Bi(3) atom.