Ca2YNiO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a 5-coordinate geometry to two equivalent O(2) and three equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with eight equivalent O(3)Ca4Ni2 octahedra, corners with two equivalent O(1)Ca2Y3 trigonal bipyramids, and edges with two equivalent O(1)Ca2Y3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-67°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form distorted OCa4Ni2 octahedra that share corners with two equivalent O(3)Ca4Ni2 octahedra, corners with four equivalent O(1)Ca2Y3 trigonal bipyramids, edges with two equivalent O(3)Ca4Ni2 octahedra, and faces with four equivalent O(3)Ca4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°.
Ca2YNiO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.60 Å. There are a spread of Ca(1)-O(2) bond distances ranging from 2.34-2.71 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.41-2.59 Å. Y(1) is bonded in a 5-coordinate geometry to two equivalent O(2) and three equivalent O(1) atoms. Both Y(1)-O(2) bond lengths are 2.14 Å. There are a spread of Y(1)-O(1) bond distances ranging from 2.20-2.84 Å. Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. Both Ni(1)-O(2) bond lengths are 2.13 Å. All Ni(1)-O(3) bond lengths are 1.91 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Y(1) atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with eight equivalent O(3)Ca4Ni2 octahedra, corners with two equivalent O(1)Ca2Y3 trigonal bipyramids, and edges with two equivalent O(1)Ca2Y3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 34-67°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Ni(1) atoms to form distorted OCa4Ni2 octahedra that share corners with two equivalent O(3)Ca4Ni2 octahedra, corners with four equivalent O(1)Ca2Y3 trigonal bipyramids, edges with two equivalent O(3)Ca4Ni2 octahedra, and faces with four equivalent O(3)Ca4Ni2 octahedra. The corner-sharing octahedral tilt angles are 1°.