Ba4Ca(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, and faces with six equivalent Bi(1)O6 octahedra. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ca(1), and one Bi(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Ba4Ca(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, and faces with six equivalent Bi(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 3.10 Å. All Ba(1)-O(2) bond lengths are 3.10 Å. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ca(1)-O(1) bond lengths are 2.28 Å. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Bi(1)-O(1) bond lengths are 2.10 Å. All Bi(1)-O(2) bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ca(1), and one Bi(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(1) atoms to form a mixture of distorted corner and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.