Ba2MgYNi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°.
Ba2MgYNi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ba(1)-O(2) bond lengths are 2.75 Å. All Ba(1)-O(3) bond lengths are 2.84 Å. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. All Mg(1)-O(1) bond lengths are 2.37 Å. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Y(1)-O(1) bond lengths are 2.37 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. The Ni(1)-O(3) bond length is 1.80 Å. All Ni(1)-O(1) bond lengths are 2.33 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. Both Ni(2)-O(3) bond lengths are 2.28 Å. All Ni(2)-O(2) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°.