LaTiNiO4 crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. Ni(1) is bonded to four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NiO4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 trigonal pyramids.
LaTiNiO4 crystallizes in the tetragonal P4/nmm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. All La(1)-O(3) bond lengths are 2.52 Å. There is one shorter (2.35 Å) and four longer (2.75 Å) La(1)-O(1) bond lengths. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. The Ti(1)-O(1) bond length is 2.60 Å. The Ti(1)-O(2) bond length is 1.83 Å. All Ti(1)-O(3) bond lengths are 1.97 Å. Ni(1) is bonded to four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NiO4 trigonal pyramids. All Ni(1)-O(2) bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 trigonal pyramids.