CaLaNbCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra.
CaLaNbCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.40 Å. The Ca(1)-O(4) bond length is 2.42 Å. The Ca(1)-O(5) bond length is 2.43 Å. The Ca(1)-O(6) bond length is 2.36 Å. There is one shorter (2.64 Å) and one longer (2.79 Å) Ca(1)-O(2) bond length. There is one shorter (2.61 Å) and one longer (2.86 Å) Ca(1)-O(3) bond length. La(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The La(1)-O(2) bond length is 2.43 Å. The La(1)-O(3) bond length is 2.42 Å. The La(1)-O(5) bond length is 2.38 Å. The La(1)-O(6) bond length is 2.48 Å. There is one shorter (2.69 Å) and one longer (2.76 Å) La(1)-O(1) bond length. There is one shorter (2.63 Å) and one longer (2.86 Å) La(1)-O(4) bond length. Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. The Nb(1)-O(1) bond length is 2.03 Å. The Nb(1)-O(2) bond length is 2.01 Å. The Nb(1)-O(3) bond length is 2.01 Å. The Nb(1)-O(4) bond length is 2.03 Å. The Nb(1)-O(5) bond length is 2.03 Å. The Nb(1)-O(6) bond length is 2.01 Å. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. The Co(1)-O(1) bond length is 2.14 Å. The Co(1)-O(2) bond length is 2.11 Å. The Co(1)-O(3) bond length is 2.12 Å. The Co(1)-O(4) bond length is 2.15 Å. The Co(1)-O(5) bond length is 2.13 Å. The Co(1)-O(6) bond length is 2.13 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Nb(1), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Nb(1), and one Co(1) atom. In the fifth O site, O(5) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Nb(1), and one Co(1) atom to form distorted corner-sharing OCaLaNbCo tetrahedra.