CaLaFeNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(2), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(2), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(1), and one Ni(1) atom.
CaLaFeNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. The Ca(1)-O(10) bond length is 2.57 Å. The Ca(1)-O(11) bond length is 2.71 Å. The Ca(1)-O(12) bond length is 2.57 Å. The Ca(1)-O(2) bond length is 2.38 Å. The Ca(1)-O(4) bond length is 2.40 Å. The Ca(1)-O(6) bond length is 2.41 Å. The Ca(1)-O(8) bond length is 2.44 Å. The Ca(1)-O(9) bond length is 2.73 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. The Ca(2)-O(1) bond length is 2.35 Å. The Ca(2)-O(10) bond length is 2.71 Å. The Ca(2)-O(11) bond length is 2.56 Å. The Ca(2)-O(12) bond length is 2.77 Å. The Ca(2)-O(3) bond length is 2.40 Å. The Ca(2)-O(5) bond length is 2.38 Å. The Ca(2)-O(7) bond length is 2.45 Å. The Ca(2)-O(9) bond length is 2.56 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The La(1)-O(10) bond length is 2.43 Å. The La(1)-O(12) bond length is 2.41 Å. The La(1)-O(2) bond length is 2.54 Å. The La(1)-O(3) bond length is 2.73 Å. The La(1)-O(4) bond length is 2.62 Å. The La(1)-O(5) bond length is 2.78 Å. The La(1)-O(6) bond length is 2.61 Å. The La(1)-O(8) bond length is 2.38 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. The La(2)-O(1) bond length is 2.53 Å. The La(2)-O(11) bond length is 2.44 Å. The La(2)-O(3) bond length is 2.62 Å. The La(2)-O(4) bond length is 2.74 Å. The La(2)-O(5) bond length is 2.63 Å. The La(2)-O(6) bond length is 2.72 Å. The La(2)-O(7) bond length is 2.41 Å. The La(2)-O(9) bond length is 2.41 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. The Fe(1)-O(1) bond length is 1.89 Å. The Fe(1)-O(12) bond length is 1.90 Å. The Fe(1)-O(4) bond length is 1.90 Å. The Fe(1)-O(5) bond length is 1.90 Å. The Fe(1)-O(8) bond length is 1.89 Å. The Fe(1)-O(9) bond length is 1.89 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. The Fe(2)-O(10) bond length is 1.93 Å. The Fe(2)-O(11) bond length is 1.92 Å. The Fe(2)-O(2) bond length is 1.92 Å. The Fe(2)-O(3) bond length is 1.93 Å. The Fe(2)-O(6) bond length is 1.93 Å. The Fe(2)-O(7) bond length is 1.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. The Ni(1)-O(12) bond length is 2.07 Å. The Ni(1)-O(2) bond length is 2.01 Å. The Ni(1)-O(4) bond length is 2.09 Å. The Ni(1)-O(5) bond length is 2.07 Å. The Ni(1)-O(7) bond length is 2.01 Å. The Ni(1)-O(9) bond length is 2.07 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. The Ni(2)-O(1) bond length is 2.07 Å. The Ni(2)-O(10) bond length is 2.02 Å. The Ni(2)-O(11) bond length is 2.01 Å. The Ni(2)-O(3) bond length is 2.03 Å. The Ni(2)-O(6) bond length is 2.02 Å. The Ni(2)-O(8) bond length is 2.07 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(2), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(2), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(1), and one Ni(1) atom.