KBaLaSeO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 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, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Se(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. Se(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SeO6 octahedra that share corners with six equivalent La(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one La(1), and one Se(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one La(1), and one Se(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one La(1), and one Se(1) atom.
KBaLaSeO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. All K(1)-O(1) bond lengths are 3.02 Å. All K(1)-O(2) bond lengths are 2.93 Å. All K(1)-O(3) bond lengths are 3.07 Å. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted KO12 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, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. All K(2)-O(1) bond lengths are 3.10 Å. All K(2)-O(2) bond lengths are 3.02 Å. All K(2)-O(3) bond lengths are 2.90 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.88 Å. All Ba(1)-O(2) bond lengths are 3.04 Å. All Ba(1)-O(3) bond lengths are 2.99 Å. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(1)O6 octahedra, and faces with four equivalent Se(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 2.96 Å. All Ba(2)-O(2) bond lengths are 2.96 Å. All Ba(2)-O(3) bond lengths are 2.99 Å. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Se(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both La(1)-O(1) bond lengths are 2.36 Å. Both La(1)-O(2) bond lengths are 2.36 Å. Both La(1)-O(3) bond lengths are 2.37 Å. Se(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SeO6 octahedra that share corners with six equivalent La(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Se(1)-O(1) bond lengths are 1.85 Å. Both Se(1)-O(2) bond lengths are 1.85 Å. Both Se(1)-O(3) bond lengths are 1.85 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one La(1), and one Se(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one La(1), and one Se(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one La(1), and one Se(1) atom.