Y4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Y(1), two equivalent Y(2), one Mn(3), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Y(2), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Y(1), two equivalent Y(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Y(2), two equivalent Y(1), one Mn(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Y(1), one Y(2), one Mn(1), and one Mn(3) atom to form distorted OY2Mn2 trigonal pyramids that share corners with two equivalent O(5)Y2Mn2 trigonal pyramids and corners with two equivalent O(6)Y2MnNi trigonal pyramids. In the sixth O site, O(6) is bonded to one Y(1), one Y(2), one Mn(2), and one Ni(1) atom to form distorted OY2MnNi trigonal pyramids that share corners with two equivalent O(5)Y2Mn2 trigonal pyramids and corners with two equivalent O(6)Y2MnNi trigonal pyramids.
Y4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. The Y(1)-O(1) bond length is 2.50 Å. The Y(1)-O(3) bond length is 2.52 Å. The Y(1)-O(5) bond length is 2.32 Å. The Y(1)-O(6) bond length is 2.25 Å. There is one shorter (2.31 Å) and one longer (2.68 Å) Y(1)-O(2) bond length. There is one shorter (2.32 Å) and one longer (2.68 Å) Y(1)-O(4) bond length. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Y(2)-O(2) bond length is 2.53 Å. The Y(2)-O(4) bond length is 2.49 Å. The Y(2)-O(5) bond length is 2.26 Å. The Y(2)-O(6) bond length is 2.29 Å. There is one shorter (2.31 Å) and one longer (2.63 Å) Y(2)-O(1) bond length. There is one shorter (2.29 Å) and one longer (2.74 Å) Y(2)-O(3) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. Both Mn(1)-O(2) bond lengths are 2.10 Å. Both Mn(1)-O(3) bond lengths are 1.93 Å. Both Mn(1)-O(5) bond lengths are 2.08 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Both Mn(2)-O(2) bond lengths are 1.97 Å. Both Mn(2)-O(3) bond lengths are 2.19 Å. Both Mn(2)-O(6) bond lengths are 1.96 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. Both Mn(3)-O(1) bond lengths are 1.96 Å. Both Mn(3)-O(4) bond lengths are 1.97 Å. Both Mn(3)-O(5) bond lengths are 1.95 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. Both Ni(1)-O(1) bond lengths are 2.14 Å. Both Ni(1)-O(4) bond lengths are 2.09 Å. Both Ni(1)-O(6) bond lengths are 2.05 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Y(1), two equivalent Y(2), one Mn(3), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Y(2), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Y(1), two equivalent Y(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Y(2), two equivalent Y(1), one Mn(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Y(1), one Y(2), one Mn(1), and one Mn(3) atom to form distorted OY2Mn2 trigonal pyramids that share corners with two equivalent O(5)Y2Mn2 trigonal pyramids and corners with two equivalent O(6)Y2MnNi trigonal pyramids. In the sixth O site, O(6) is bonded to one Y(1), one Y(2), one Mn(2), and one Ni(1) atom to form distorted OY2MnNi trigonal pyramids that share corners with two equivalent O(5)Y2Mn2 trigonal pyramids and corners with two equivalent O(6)Y2MnNi trigonal pyramids.