Ca2Gd2MnNiO8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm 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(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Ni(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Gd(1), one Gd(2), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Gd(1), one Gd(2), one Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), two equivalent Gd(2), and one Ni(1) atom to form distorted corner-sharing OCa2Gd2Ni square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(2), one Gd(1), one Gd(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Gd(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Gd(1), one Gd(2), and one Ni(1) atom.
Ca2Gd2MnNiO8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm 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(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. The Ca(1)-O(3) bond length is 2.19 Å. The Ca(1)-O(5) bond length is 2.38 Å. Both Ca(1)-O(1) bond lengths are 2.73 Å. Both Ca(1)-O(2) bond lengths are 2.49 Å. Both Ca(1)-O(6) bond lengths are 2.72 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Ca(2)-O(3) bond length is 2.31 Å. The Ca(2)-O(5) bond length is 2.29 Å. Both Ca(2)-O(1) bond lengths are 2.49 Å. Both Ca(2)-O(2) bond lengths are 2.64 Å. Both Ca(2)-O(4) bond lengths are 2.69 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. The Gd(1)-O(4) bond length is 2.28 Å. The Gd(1)-O(6) bond length is 2.29 Å. Both Gd(1)-O(1) bond lengths are 2.60 Å. Both Gd(1)-O(2) bond lengths are 2.43 Å. Both Gd(1)-O(5) bond lengths are 2.69 Å. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Gd(2)-O(4) bond length is 2.34 Å. The Gd(2)-O(6) bond length is 2.19 Å. Both Gd(2)-O(1) bond lengths are 2.44 Å. Both Gd(2)-O(2) bond lengths are 2.68 Å. Both Gd(2)-O(3) bond lengths are 2.70 Å. Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. The Mn(1)-O(4) bond length is 2.07 Å. The Mn(1)-O(5) bond length is 1.94 Å. Both Mn(1)-O(1) bond lengths are 1.89 Å. Both Mn(1)-O(2) bond lengths are 1.89 Å. Ni(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. The Ni(1)-O(3) bond length is 2.04 Å. The Ni(1)-O(6) bond length is 2.16 Å. Both Ni(1)-O(1) bond lengths are 2.00 Å. Both Ni(1)-O(2) bond lengths are 2.00 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Gd(1), one Gd(2), one Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Gd(1), one Gd(2), one Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), two equivalent Gd(2), and one Ni(1) atom to form distorted corner-sharing OCa2Gd2Ni square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(2), one Gd(1), one Gd(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Gd(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Gd(1), one Gd(2), and one Ni(1) atom.