NaFeTiO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Fe(2)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 49-54°. In the second Ti site, Ti(2) is bonded to one O(2), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Ti(2)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 48-55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(7), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Ti(1), and one Fe(2) atom to form distorted ONa2Ti2Fe trigonal bipyramids that share corners with two equivalent O(5)Na2Ti2Fe square pyramids, corners with two equivalent O(6)Na2TiFe2 square pyramids,  a cornercorner with one O(7)Na2Ti2Fe trigonal bipyramid, corners with two equivalent O(8)Na2TiFe2 trigonal bipyramids, corners with four equivalent O(1)Na2Ti2Fe trigonal bipyramids,  an edgeedge with one O(5)Na2Ti2Fe square pyramid, edges with two equivalent O(6)Na2TiFe2 square pyramids, and edges with two equivalent O(8)Na2TiFe2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Na(2), one Ti(2), and two equivalent Fe(1) atoms to form distorted ONa2TiFe2 trigonal bipyramids that share corners with two equivalent O(5)Na2Ti2Fe square pyramids, corners with two equivalent O(6)Na2TiFe2 square pyramids,  a cornercorner with one O(8)Na2TiFe2 trigonal bipyramid, corners with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, corners with four equivalent O(2)Na2TiFe2 trigonal bipyramids,  an edgeedge with one O(6)Na2TiFe2 square pyramid, edges with two equivalent O(5)Na2Ti2Fe square pyramids, and edges with two equivalent O(7)Na2Ti2Fe trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(2), two equivalent Ti(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ti(1), and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Na(2), two equivalent Ti(1), and one Fe(1) atom to form ONa2Ti2Fe square pyramids that share corners with two equivalent O(1)Na2Ti2Fe trigonal bipyramids, corners with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, corners with two equivalent O(2)Na2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Na2Ti2Fe square pyramids, edges with two equivalent O(6)Na2TiFe2 square pyramids,  an edgeedge with one O(1)Na2Ti2Fe trigonal bipyramid,  an edgeedge with one O(7)Na2Ti2Fe trigonal bipyramid, and edges with two equivalent O(2)Na2TiFe2 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Ti(1), and two equivalent Fe(1) atoms to form distorted ONa2TiFe2 square pyramids that share corners with two equivalent O(1)Na2Ti2Fe trigonal bipyramids, corners with two equivalent O(2)Na2TiFe2 trigonal bipyramids, corners with two equivalent O(8)Na2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Na2Ti2Fe square pyramids, edges with two equivalent O(6)Na2TiFe2 square pyramids,  an edgeedge with one O(2)Na2TiFe2 trigonal bipyramid,  an edgeedge with one O(8)Na2TiFe2 trigonal bipyramid, and edges with two equivalent O(1)Na2Ti2Fe trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Na(2), two equivalent Ti(2), and one Fe(2) atom to form distorted ONa2Ti2Fe trigonal bipyramids that share corners with two equivalent O(5)Na2Ti2Fe square pyramids,  a cornercorner with one O(1)Na2Ti2Fe trigonal bipyramid, corners with two equivalent O(2)Na2TiFe2 trigonal bipyramids,  an edgeedge with one O(5)Na2Ti2Fe square pyramid, edges with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, edges with two equivalent O(2)Na2TiFe2 trigonal bipyramids, and edges with two equivalent O(8)Na2TiFe2 trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Na(1), one Ti(2), and two equivalent Fe(2) atoms to form distorted ONa2TiFe2 trigonal bipyramids that share corners with two equivalent O(6)Na2TiFe2 square pyramids,  a cornercorner with one O(2)Na2TiFe2 trigonal bipyramid, corners with two equivalent O(1)Na2Ti2Fe trigonal bipyramids,  an edgeedge with one O(6)Na2TiFe2 square pyramid, edges with two equivalent O(1)Na2Ti2Fe trigonal bipyramids, edges with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, and edges with two equivalent O(8)Na2TiFe2 trigonal bipyramids.
NaFeTiO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. There is one shorter (2.59 Å) and one longer (2.60 Å) Na(1)-O(1) bond length. Both Na(1)-O(4) bond lengths are 2.64 Å. Both Na(1)-O(6) bond lengths are 2.41 Å. Both Na(1)-O(8) bond lengths are 2.43 Å. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. There is one shorter (2.57 Å) and one longer (2.58 Å) Na(2)-O(2) bond length. Both Na(2)-O(3) bond lengths are 2.64 Å. Both Na(2)-O(5) bond lengths are 2.40 Å. Both Na(2)-O(7) bond lengths are 2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Fe(2)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 49-54°. The Ti(1)-O(4) bond length is 1.99 Å. The Ti(1)-O(6) bond length is 2.00 Å. Both Ti(1)-O(1) bond lengths are 1.99 Å. Both Ti(1)-O(5) bond lengths are 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Ti(2)-O(2) bond length is 1.98 Å. The Ti(2)-O(8) bond length is 1.96 Å. Both Ti(2)-O(3) bond lengths are 2.01 Å. Both Ti(2)-O(7) bond lengths are 2.00 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Ti(2)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 48-55°. The Fe(1)-O(3) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 2.11 Å. Both Fe(1)-O(2) bond lengths are 2.03 Å. Both Fe(1)-O(6) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(7), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. The Fe(2)-O(1) bond length is 2.07 Å. The Fe(2)-O(7) bond length is 2.05 Å. Both Fe(2)-O(4) bond lengths are 2.05 Å. Both Fe(2)-O(8) bond lengths are 2.05 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), two equivalent Ti(1), and one Fe(2) atom to form distorted ONa2Ti2Fe trigonal bipyramids that share corners with two equivalent O(5)Na2Ti2Fe square pyramids, corners with two equivalent O(6)Na2TiFe2 square pyramids,  a cornercorner with one O(7)Na2Ti2Fe trigonal bipyramid, corners with two equivalent O(8)Na2TiFe2 trigonal bipyramids, corners with four equivalent O(1)Na2Ti2Fe trigonal bipyramids,  an edgeedge with one O(5)Na2Ti2Fe square pyramid, edges with two equivalent O(6)Na2TiFe2 square pyramids, and edges with two equivalent O(8)Na2TiFe2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Na(2), one Ti(2), and two equivalent Fe(1) atoms to form distorted ONa2TiFe2 trigonal bipyramids that share corners with two equivalent O(5)Na2Ti2Fe square pyramids, corners with two equivalent O(6)Na2TiFe2 square pyramids,  a cornercorner with one O(8)Na2TiFe2 trigonal bipyramid, corners with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, corners with four equivalent O(2)Na2TiFe2 trigonal bipyramids,  an edgeedge with one O(6)Na2TiFe2 square pyramid, edges with two equivalent O(5)Na2Ti2Fe square pyramids, and edges with two equivalent O(7)Na2Ti2Fe trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Na(2), two equivalent Ti(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ti(1), and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Na(2), two equivalent Ti(1), and one Fe(1) atom to form ONa2Ti2Fe square pyramids that share corners with two equivalent O(1)Na2Ti2Fe trigonal bipyramids, corners with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, corners with two equivalent O(2)Na2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Na2Ti2Fe square pyramids, edges with two equivalent O(6)Na2TiFe2 square pyramids,  an edgeedge with one O(1)Na2Ti2Fe trigonal bipyramid,  an edgeedge with one O(7)Na2Ti2Fe trigonal bipyramid, and edges with two equivalent O(2)Na2TiFe2 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Na(1), one Ti(1), and two equivalent Fe(1) atoms to form distorted ONa2TiFe2 square pyramids that share corners with two equivalent O(1)Na2Ti2Fe trigonal bipyramids, corners with two equivalent O(2)Na2TiFe2 trigonal bipyramids, corners with two equivalent O(8)Na2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Na2Ti2Fe square pyramids, edges with two equivalent O(6)Na2TiFe2 square pyramids,  an edgeedge with one O(2)Na2TiFe2 trigonal bipyramid,  an edgeedge with one O(8)Na2TiFe2 trigonal bipyramid, and edges with two equivalent O(1)Na2Ti2Fe trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Na(2), two equivalent Ti(2), and one Fe(2) atom to form distorted ONa2Ti2Fe trigonal bipyramids that share corners with two equivalent O(5)Na2Ti2Fe square pyramids,  a cornercorner with one O(1)Na2Ti2Fe trigonal bipyramid, corners with two equivalent O(2)Na2TiFe2 trigonal bipyramids,  an edgeedge with one O(5)Na2Ti2Fe square pyramid, edges with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, edges with two equivalent O(2)Na2TiFe2 trigonal bipyramids, and edges with two equivalent O(8)Na2TiFe2 trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Na(1), one Ti(2), and two equivalent Fe(2) atoms to form distorted ONa2TiFe2 trigonal bipyramids that share corners with two equivalent O(6)Na2TiFe2 square pyramids,  a cornercorner with one O(2)Na2TiFe2 trigonal bipyramid, corners with two equivalent O(1)Na2Ti2Fe trigonal bipyramids,  an edgeedge with one O(6)Na2TiFe2 square pyramid, edges with two equivalent O(1)Na2Ti2Fe trigonal bipyramids, edges with two equivalent O(7)Na2Ti2Fe trigonal bipyramids, and edges with two equivalent O(8)Na2TiFe2 trigonal bipyramids.