CaLaFeNiO6 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(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(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. Fe(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 FeO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. Ni(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 NiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Fe(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Fe(1), and one Ni(1) atom.
CaLaFeNiO6 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(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Ca(1)-O(1) bond length is 2.37 Å. The Ca(1)-O(2) bond length is 2.41 Å. The Ca(1)-O(3) bond length is 2.41 Å. The Ca(1)-O(4) bond length is 2.46 Å. There is one shorter (2.57 Å) and one longer (2.72 Å) Ca(1)-O(5) bond length. There is one shorter (2.57 Å) and one longer (2.73 Å) Ca(1)-O(6) bond length. La(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 La(1)-O(1) bond length is 2.55 Å. The La(1)-O(4) bond length is 2.40 Å. The La(1)-O(5) bond length is 2.43 Å. The La(1)-O(6) bond length is 2.44 Å. There is one shorter (2.62 Å) and one longer (2.74 Å) La(1)-O(2) bond length. There is one shorter (2.63 Å) and one longer (2.75 Å) La(1)-O(3) bond length. Fe(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 FeO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(4) bond length is 1.93 Å. The Fe(1)-O(5) bond length is 1.93 Å. The Fe(1)-O(6) bond length is 1.93 Å. Ni(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 NiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. The Ni(1)-O(1) bond length is 2.01 Å. The Ni(1)-O(2) bond length is 2.02 Å. The Ni(1)-O(3) bond length is 2.01 Å. The Ni(1)-O(4) bond length is 2.01 Å. The Ni(1)-O(5) bond length is 2.01 Å. The Ni(1)-O(6) bond length is 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Fe(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Fe(1), and one Ni(1) atom.