NaFeTiO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(4), and three equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-53°. Fe(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Ti(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Ti(1), and one Fe(1) atom to form distorted edge-sharing ONa2Ti2Fe trigonal bipyramids.
NaFeTiO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(4), and three equivalent O(2) atoms. The Na(1)-O(1) bond length is 2.58 Å. Both Na(1)-O(4) bond lengths are 2.37 Å. There is one shorter (2.31 Å) and two longer (2.57 Å) Na(1)-O(2) bond lengths. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-53°. The Ti(1)-O(1) bond length is 1.93 Å. The Ti(1)-O(3) bond length is 2.00 Å. Both Ti(1)-O(2) bond lengths are 1.93 Å. Both Ti(1)-O(4) bond lengths are 2.04 Å. Fe(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-53°. The Fe(1)-O(4) bond length is 1.98 Å. Both Fe(1)-O(1) bond lengths are 1.96 Å. There is one shorter (2.01 Å) and two longer (2.10 Å) Fe(1)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Ti(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Ti(1), and one Fe(1) atom to form distorted edge-sharing ONa2Ti2Fe trigonal bipyramids.