NaYTiO4 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(3) and five equivalent O(1) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Na(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted ONa2Y2Ti2 octahedra that share corners with four equivalent O(4)Y2Ti2 tetrahedra, edges with two equivalent O(4)Y2Ti2 tetrahedra, and faces with two equivalent O(3)Na2Y2Ti2 octahedra. In the fourth O site, O(4) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form distorted OY2Ti2 tetrahedra that share corners with four equivalent O(3)Na2Y2Ti2 octahedra, edges with two equivalent O(3)Na2Y2Ti2 octahedra, and edges with two equivalent O(4)Y2Ti2 tetrahedra. The corner-sharing octahedral tilt angles range from 26-77°.
NaYTiO4 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(3) and five equivalent O(1) atoms. Both Na(1)-O(3) bond lengths are 2.84 Å. There are a spread of Na(1)-O(1) bond distances ranging from 2.31-2.98 Å. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Both Y(1)-O(3) bond lengths are 2.49 Å. Both Y(1)-O(4) bond lengths are 2.39 Å. There are a spread of Y(1)-O(2) bond distances ranging from 2.19-2.72 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. The Ti(1)-O(1) bond length is 1.76 Å. The Ti(1)-O(2) bond length is 2.51 Å. Both Ti(1)-O(3) bond lengths are 1.95 Å. Both Ti(1)-O(4) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Na(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted ONa2Y2Ti2 octahedra that share corners with four equivalent O(4)Y2Ti2 tetrahedra, edges with two equivalent O(4)Y2Ti2 tetrahedra, and faces with two equivalent O(3)Na2Y2Ti2 octahedra. In the fourth O site, O(4) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form distorted OY2Ti2 tetrahedra that share corners with four equivalent O(3)Na2Y2Ti2 octahedra, edges with two equivalent O(3)Na2Y2Ti2 octahedra, and edges with two equivalent O(4)Y2Ti2 tetrahedra. The corner-sharing octahedral tilt angles range from 26-77°.