La2ZrCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the second Zr site, Zr(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-35°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to one La(2), one La(4), and two equivalent Zr(2) atoms. In the second O site, O(8) is bonded in a 3-coordinate geometry to one La(2), one La(3), one Zr(1), and one Zr(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), and two equivalent Cu(2) atoms. In the fourth O site, O(2) is bonded to one La(1), one La(2), and two equivalent Zr(1) atoms to form corner-sharing OLa2Zr2 tetrahedra. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(3), one La(4), and two equivalent Cu(1) atoms. In the seventh O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Zr(2), and one Cu(2) atom. In the eighth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Zr(1), and one Cu(1) atom.
La2ZrCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The La(1)-O(2) bond length is 2.55 Å. The La(1)-O(4) bond length is 2.36 Å. Both La(1)-O(5) bond lengths are 2.37 Å. Both La(1)-O(6) bond lengths are 2.71 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. The La(2)-O(1) bond length is 2.94 Å. The La(2)-O(2) bond length is 2.54 Å. The La(2)-O(7) bond length is 2.77 Å. Both La(2)-O(3) bond lengths are 2.45 Å. Both La(2)-O(5) bond lengths are 2.59 Å. Both La(2)-O(8) bond lengths are 2.89 Å. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms. The La(3)-O(1) bond length is 2.47 Å. The La(3)-O(4) bond length is 2.45 Å. Both La(3)-O(3) bond lengths are 2.63 Å. Both La(3)-O(6) bond lengths are 2.77 Å. Both La(3)-O(8) bond lengths are 2.47 Å. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(7), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The La(4)-O(1) bond length is 2.53 Å. The La(4)-O(4) bond length is 2.89 Å. The La(4)-O(7) bond length is 2.58 Å. Both La(4)-O(3) bond lengths are 2.71 Å. Both La(4)-O(5) bond lengths are 2.85 Å. Both La(4)-O(6) bond lengths are 2.36 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. Both Zr(1)-O(2) bond lengths are 2.13 Å. Both Zr(1)-O(6) bond lengths are 2.10 Å. Both Zr(1)-O(8) bond lengths are 2.12 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. Both Zr(2)-O(5) bond lengths are 2.10 Å. Both Zr(2)-O(7) bond lengths are 2.11 Å. Both Zr(2)-O(8) bond lengths are 2.14 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-35°. Both Cu(1)-O(3) bond lengths are 2.05 Å. Both Cu(1)-O(4) bond lengths are 1.99 Å. Both Cu(1)-O(6) bond lengths are 2.45 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-33°. Both Cu(2)-O(1) bond lengths are 2.01 Å. Both Cu(2)-O(3) bond lengths are 2.01 Å. Both Cu(2)-O(5) bond lengths are 2.43 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 4-coordinate geometry to one La(2), one La(4), and two equivalent Zr(2) atoms. In the second O site, O(8) is bonded in a 3-coordinate geometry to one La(2), one La(3), one Zr(1), and one Zr(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one La(2), one La(3), one La(4), and two equivalent Cu(2) atoms. In the fourth O site, O(2) is bonded to one La(1), one La(2), and two equivalent Zr(1) atoms to form corner-sharing OLa2Zr2 tetrahedra. In the fifth O site, O(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(3), one La(4), and two equivalent Cu(1) atoms. In the seventh O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Zr(2), and one Cu(2) atom. In the eighth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Zr(1), and one Cu(1) atom.