NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 11-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(9), and four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), two equivalent O(8), and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(10), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(12), two equivalent O(3), and two equivalent O(9) atoms. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one O(12), two equivalent O(10), and two equivalent O(5) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), two equivalent O(3), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. In the second Ti site, Ti(2) is bonded to one O(11), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-25°. In the third Ti site, Ti(3) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(7), two equivalent O(10), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(10), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(1), one Ti(1), and one Ti(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(2), one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(3), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Na(1), one La(3), one Ti(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Mn(1), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(4), two equivalent La(3), one Ti(1), and one Mn(2) atom.
NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 11-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(9), and four equivalent O(3) atoms. The Na(1)-O(8) bond length is 2.46 Å. Both Na(1)-O(1) bond lengths are 2.81 Å. Both Na(1)-O(2) bond lengths are 2.95 Å. Both Na(1)-O(9) bond lengths are 2.63 Å. There are two shorter (2.59 Å) and two longer (2.97 Å) Na(1)-O(3) bond lengths. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(11), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The Na(2)-O(11) bond length is 2.43 Å. Both Na(2)-O(2) bond lengths are 2.60 Å. Both Na(2)-O(4) bond lengths are 2.81 Å. Both Na(2)-O(6) bond lengths are 2.59 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(4), two equivalent O(3), two equivalent O(6), two equivalent O(8), and four equivalent O(2) atoms. The La(1)-O(1) bond length is 2.41 Å. The La(1)-O(4) bond length is 3.13 Å. Both La(1)-O(3) bond lengths are 2.99 Å. Both La(1)-O(6) bond lengths are 2.54 Å. Both La(1)-O(8) bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (3.00 Å) La(1)-O(2) bond lengths. In the second La site, La(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(10), and two equivalent O(5) atoms. The La(2)-O(4) bond length is 2.40 Å. Both La(2)-O(10) bond lengths are 2.56 Å. Both La(2)-O(5) bond lengths are 2.52 Å. In the third La site, La(3) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(12), two equivalent O(3), and two equivalent O(9) atoms. The La(3)-O(7) bond length is 2.45 Å. Both La(3)-O(12) bond lengths are 2.82 Å. Both La(3)-O(3) bond lengths are 2.51 Å. Both La(3)-O(9) bond lengths are 2.52 Å. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one O(12), two equivalent O(10), and two equivalent O(5) atoms. The La(4)-O(12) bond length is 2.41 Å. Both La(4)-O(10) bond lengths are 2.55 Å. Both La(4)-O(5) bond lengths are 2.53 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(12), two equivalent O(3), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with three equivalent Ti(4)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. The Ti(1)-O(1) bond length is 1.96 Å. The Ti(1)-O(12) bond length is 1.99 Å. Both Ti(1)-O(3) bond lengths are 2.00 Å. Both Ti(1)-O(9) bond lengths are 1.94 Å. In the second Ti site, Ti(2) is bonded to one O(11), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-25°. The Ti(2)-O(11) bond length is 1.91 Å. The Ti(2)-O(4) bond length is 2.03 Å. Both Ti(2)-O(5) bond lengths are 1.99 Å. Both Ti(2)-O(6) bond lengths are 1.96 Å. In the third Ti site, Ti(3) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. The Ti(3)-O(4) bond length is 1.97 Å. The Ti(3)-O(8) bond length is 2.00 Å. Both Ti(3)-O(2) bond lengths are 1.96 Å. Both Ti(3)-O(6) bond lengths are 1.99 Å. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(8), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. The Ti(4)-O(1) bond length is 2.02 Å. The Ti(4)-O(8) bond length is 1.94 Å. Both Ti(4)-O(2) bond lengths are 1.99 Å. Both Ti(4)-O(3) bond lengths are 1.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(7), two equivalent O(10), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-24°. The Mn(1)-O(11) bond length is 2.00 Å. The Mn(1)-O(7) bond length is 2.03 Å. Both Mn(1)-O(10) bond lengths are 2.00 Å. Both Mn(1)-O(5) bond lengths are 2.03 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(7), two equivalent O(10), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. The Mn(2)-O(12) bond length is 2.03 Å. The Mn(2)-O(7) bond length is 2.00 Å. Both Mn(2)-O(10) bond lengths are 2.02 Å. Both Mn(2)-O(9) bond lengths are 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), one La(1), one Ti(1), and one Ti(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one La(1), one La(3), one Ti(1), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(2), one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(3), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(1), one Ti(3), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Na(1), one La(3), one Ti(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(2), one La(4), one Mn(1), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Ti(2), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(4), two equivalent La(3), one Ti(1), and one Mn(2) atom.