BaCaZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Zr2 octahedra. The corner-sharing octahedra are not tilted.
BaCaZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Ba(1)-O(3) bond lengths are 2.98 Å. All Ba(1)-O(1) bond lengths are 3.03 Å. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Ca(1)-O(2) bond lengths are 2.98 Å. All Ca(1)-O(1) bond lengths are 2.92 Å. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Zr(1)-O(2) bond length is 2.06 Å. The Zr(1)-O(3) bond length is 2.15 Å. All Zr(1)-O(1) bond lengths are 2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Zr2 octahedra. The corner-sharing octahedra are not tilted.