BaCaZr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms. Ca(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. Zr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms.
BaCaZr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms. Both Ba(1)-O(1) bond lengths are 3.05 Å. There is one shorter (2.61 Å) and one longer (3.26 Å) Ba(1)-O(2) bond length. There are four shorter (2.81 Å) and four longer (3.12 Å) Ba(1)-O(3) bond lengths. Ca(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.47 Å. All Ca(1)-O(3) bond lengths are 2.48 Å. Zr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. The Zr(1)-O(1) bond length is 2.15 Å. The Zr(1)-O(2) bond length is 2.11 Å. There are two shorter (2.12 Å) and two longer (2.14 Å) Zr(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms.