BaCaZr4O12 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms.
BaCaZr4O12 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Both Ba(1)-O(3) bond lengths are 2.87 Å. All Ba(1)-O(1) bond lengths are 2.77 Å. There are two shorter (2.94 Å) and two longer (2.98 Å) Ba(1)-O(5) bond lengths. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ca(1)-O(2) bond lengths are 2.48 Å. Both Ca(1)-O(3) bond lengths are 2.77 Å. Both Ca(1)-O(4) bond lengths are 2.35 Å. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. The Zr(1)-O(2) bond length is 2.07 Å. The Zr(1)-O(3) bond length is 2.20 Å. The Zr(1)-O(4) bond length is 2.09 Å. The Zr(1)-O(5) bond length is 2.13 Å. Both Zr(1)-O(1) bond lengths are 2.10 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms.