CaZrO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(8) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the second Zr site, Zr(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ca(1) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(2), one Zr(1), and one Zr(2) atom.
CaZrO3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(5), and two equivalent O(6) atoms. The Ca(1)-O(7) bond length is 2.34 Å. Both Ca(1)-O(5) bond lengths are 2.44 Å. There is one shorter (2.39 Å) and one longer (2.53 Å) Ca(1)-O(6) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(8) atoms. The Ca(2)-O(1) bond length is 2.49 Å. The Ca(2)-O(2) bond length is 2.50 Å. The Ca(2)-O(3) bond length is 2.43 Å. The Ca(2)-O(4) bond length is 2.40 Å. There is one shorter (2.34 Å) and one longer (2.85 Å) Ca(2)-O(8) bond length. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. The Zr(1)-O(1) bond length is 2.11 Å. The Zr(1)-O(3) bond length is 2.12 Å. The Zr(1)-O(7) bond length is 2.15 Å. The Zr(1)-O(8) bond length is 2.14 Å. There is one shorter (2.11 Å) and one longer (2.12 Å) Zr(1)-O(5) bond length. In the second Zr site, Zr(2) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. The Zr(2)-O(2) bond length is 2.11 Å. The Zr(2)-O(4) bond length is 2.11 Å. The Zr(2)-O(7) bond length is 2.13 Å. The Zr(2)-O(8) bond length is 2.15 Å. There is one shorter (2.10 Å) and one longer (2.12 Å) Zr(2)-O(6) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ca(2) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ca(1) and two equivalent Zr(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Zr2 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one Zr(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(2), one Zr(1), and one Zr(2) atom.