BaCaZr2O6 crystallizes in the orthorhombic Cmmm space group. 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 Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-26°. 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 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(1) atoms.
BaCaZr2O6 crystallizes in the orthorhombic Cmmm space group. 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 Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.94 Å. All Ba(1)-O(2) bond lengths are 2.73 Å. All Ba(1)-O(3) bond lengths are 3.31 Å. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. All Ca(1)-O(1) bond lengths are 2.94 Å. All Ca(1)-O(3) bond lengths are 2.65 Å. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-26°. Both Zr(1)-O(1) bond lengths are 2.12 Å. Both Zr(1)-O(2) bond lengths are 2.10 Å. Both Zr(1)-O(3) bond lengths are 2.15 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 4-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(1) atoms.