La4Nb(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded to one La(1), one La(2), one Co(2), and one Co(3) atom to form distorted corner-sharing OLa2Co2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Nb(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(1), and one Co(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Nb(1), and one Co(2) atom.
La4Nb(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. The La(1)-O(1) bond length is 2.56 Å. The La(1)-O(2) bond length is 2.37 Å. The La(1)-O(4) bond length is 2.75 Å. The La(1)-O(5) bond length is 2.64 Å. There is one shorter (2.37 Å) and one longer (2.74 Å) La(1)-O(3) bond length. There is one shorter (2.48 Å) and one longer (2.98 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. The La(2)-O(1) bond length is 2.41 Å. The La(2)-O(2) bond length is 2.43 Å. The La(2)-O(3) bond length is 2.61 Å. The La(2)-O(6) bond length is 2.69 Å. There is one shorter (2.49 Å) and one longer (2.92 Å) La(2)-O(4) bond length. There is one shorter (2.43 Å) and one longer (2.73 Å) La(2)-O(5) bond length. Nb(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Both Nb(1)-O(1) bond lengths are 2.03 Å. Both Nb(1)-O(4) bond lengths are 2.01 Å. Both Nb(1)-O(6) bond lengths are 2.02 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. Both Co(1)-O(1) bond lengths are 2.14 Å. Both Co(1)-O(3) bond lengths are 2.06 Å. Both Co(1)-O(5) bond lengths are 2.17 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Both Co(2)-O(2) bond lengths are 2.08 Å. Both Co(2)-O(4) bond lengths are 2.17 Å. Both Co(2)-O(6) bond lengths are 2.13 Å. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. Both Co(3)-O(2) bond lengths are 2.09 Å. Both Co(3)-O(3) bond lengths are 2.07 Å. Both Co(3)-O(5) bond lengths are 1.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded to one La(1), one La(2), one Co(2), and one Co(3) atom to form distorted corner-sharing OLa2Co2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Nb(1), and one Co(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(1), and one Co(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Nb(1), and one Co(2) atom.