Na3CaTi3Fe5O16 crystallizes in the monoclinic Pm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(9) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Na site, Na(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(11) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and edges with two equivalent Fe(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third Na site, Na(3) is bonded to one O(10), one O(11), one O(12), one O(14), and two equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O5 square pyramids, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-25°. Ca(1) is bonded to one O(10), one O(14), one O(15), one O(9), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one Fe(3)O5 trigonal bipyramid, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-25°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(8), and two equivalent O(12) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(15) atoms. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(9), and two equivalent O(8) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(10) atoms to form distorted FeO5 square pyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Na(2)O6 octahedra, and edges with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-85°. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), one O(7), one O(8), and two equivalent O(14) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(14), and two equivalent O(6) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(16), and two equivalent O(3) atoms. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(9), and two equivalent O(5) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(3), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted ONa3TiFe2 octahedra that share corners with two equivalent O(1)Na3TiFe2 octahedra,  an edgeedge with one O(5)NaTiFe3 square pyramid,  an edgeedge with one O(6)NaTiFe3 square pyramid, edges with two equivalent O(14)NaCaFe3 square pyramids,  an edgeedge with one O(8)NaTi3Fe trigonal bipyramid,  an edgeedge with one O(3)NaTiFe3 trigonal bipyramid, edges with two equivalent O(11)Na3Fe2 trigonal bipyramids, and edges with two equivalent O(10)NaCaFe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a linear geometry to one Na(1) and one Ti(2) atom. In the third O site, O(3) is bonded to one Na(2), one Ti(2), one Fe(1), and two equivalent Fe(4) atoms to form distorted ONaTiFe3 trigonal bipyramids that share  a cornercorner with one O(5)NaTiFe3 square pyramid, corners with two equivalent O(6)NaTiFe3 square pyramids, corners with two equivalent O(10)NaCaFe3 trigonal bipyramids, corners with two equivalent O(3)NaTiFe3 trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, and edges with two equivalent O(11)Na3Fe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a linear geometry to one Na(2) and one Ti(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Ti(1), one Fe(1), and two equivalent Fe(5) atoms to form distorted ONaTiFe3 square pyramids that share corners with two equivalent O(5)NaTiFe3 square pyramids,  a cornercorner with one O(3)NaTiFe3 trigonal bipyramid, corners with two equivalent O(8)NaTi3Fe trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, edges with two equivalent O(9)Na2CaTiFe square pyramids, and edges with two equivalent O(10)NaCaFe3 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Na(2), one Ti(2), one Fe(2), and two equivalent Fe(3) atoms to form distorted ONaTiFe3 square pyramids that share corners with two equivalent O(6)NaTiFe3 square pyramids,  a cornercorner with one O(8)NaTi3Fe trigonal bipyramid, corners with two equivalent O(3)NaTiFe3 trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, edges with two equivalent O(14)NaCaFe3 square pyramids, and edges with two equivalent O(11)Na3Fe2 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ca(1), one Ti(2), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Na(1), one Ti(1), two equivalent Ti(3), and one Fe(2) atom to form distorted ONaTi3Fe trigonal bipyramids that share  a cornercorner with one O(6)NaTiFe3 square pyramid, corners with two equivalent O(14)NaCaFe3 square pyramids, corners with two equivalent O(5)NaTiFe3 square pyramids, corners with two equivalent O(8)NaTi3Fe trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, and edges with two equivalent O(9)Na2CaTiFe square pyramids. In the ninth O site, O(9) is bonded to two equivalent Na(1), one Ca(1), one Ti(3), and one Fe(5) atom to form distorted ONa2CaTiFe square pyramids that share  a cornercorner with one O(14)NaCaFe3 square pyramid, corners with two equivalent O(9)Na2CaTiFe square pyramids, edges with two equivalent O(5)NaTiFe3 square pyramids,  an edgeedge with one O(10)NaCaFe3 trigonal bipyramid, and edges with two equivalent O(8)NaTi3Fe trigonal bipyramids. In the tenth O site, O(10) is bonded to one Na(3), one Ca(1), one Fe(5), and two equivalent Fe(1) atoms to form ONaCaFe3 trigonal bipyramids that share corners with two equivalent O(14)NaCaFe3 square pyramids,  a cornercorner with one O(11)Na3Fe2 trigonal bipyramid, corners with two equivalent O(10)NaCaFe3 trigonal bipyramids, corners with two equivalent O(3)NaTiFe3 trigonal bipyramids, edges with two equivalent O(1)Na3TiFe2 octahedra,  an edgeedge with one O(9)Na2CaTiFe square pyramid, and edges with two equivalent O(5)NaTiFe3 square pyramids. In the eleventh O site, O(11) is bonded to one Na(3), two equivalent Na(2), one Fe(3), and one Fe(4) atom to form ONa3Fe2 trigonal bipyramids that share  a cornercorner with one O(10)NaCaFe3 trigonal bipyramid, corners with two equivalent O(11)Na3Fe2 trigonal bipyramids, edges with two equivalent O(1)Na3TiFe2 octahedra,  an edgeedge with one O(14)NaCaFe3 square pyramid, edges with two equivalent O(6)NaTiFe3 square pyramids, and edges with two equivalent O(3)NaTiFe3 trigonal bipyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Na(3), one Ti(3), and two equivalent Ti(1) atoms. In the thirteenth O site, O(13) is bonded in a linear geometry to one Ti(3) and one Fe(3) atom. In the fourteenth O site, O(14) is bonded to one Na(3), one Ca(1), one Fe(3), and two equivalent Fe(2) atoms to form ONaCaFe3 square pyramids that share  a cornercorner with one O(9)Na2CaTiFe square pyramid, corners with two equivalent O(14)NaCaFe3 square pyramids, corners with two equivalent O(10)NaCaFe3 trigonal bipyramids, corners with two equivalent O(8)NaTi3Fe trigonal bipyramids, edges with two equivalent O(1)Na3TiFe2 octahedra, edges with two equivalent O(6)NaTiFe3 square pyramids, and  an edgeedge with one O(11)Na3Fe2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Ca(1), two equivalent Ti(2), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Fe(4) and one Fe(5) atom.
Na3CaTi3Fe5O16 crystallizes in the monoclinic Pm space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(5), one O(7), one O(8), and two equivalent O(9) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. The Na(1)-O(2) bond length is 2.19 Å. The Na(1)-O(5) bond length is 2.43 Å. The Na(1)-O(7) bond length is 2.51 Å. The Na(1)-O(8) bond length is 2.30 Å. Both Na(1)-O(9) bond lengths are 2.14 Å. In the second Na site, Na(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(11) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra,  an edgeedge with one Fe(1)O5 square pyramid, and edges with two equivalent Fe(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. The Na(2)-O(1) bond length is 2.59 Å. The Na(2)-O(3) bond length is 2.33 Å. The Na(2)-O(4) bond length is 2.16 Å. The Na(2)-O(6) bond length is 2.43 Å. Both Na(2)-O(11) bond lengths are 2.14 Å. In the third Na site, Na(3) is bonded to one O(10), one O(11), one O(12), one O(14), and two equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O5 square pyramids, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-25°. The Na(3)-O(10) bond length is 2.21 Å. The Na(3)-O(11) bond length is 2.38 Å. The Na(3)-O(12) bond length is 2.30 Å. The Na(3)-O(14) bond length is 2.16 Å. Both Na(3)-O(1) bond lengths are 2.13 Å. Ca(1) is bonded to one O(10), one O(14), one O(15), one O(9), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one Fe(3)O5 trigonal bipyramid, edges with two equivalent Na(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-25°. The Ca(1)-O(10) bond length is 2.23 Å. The Ca(1)-O(14) bond length is 2.29 Å. The Ca(1)-O(15) bond length is 2.27 Å. The Ca(1)-O(9) bond length is 2.37 Å. Both Ca(1)-O(7) bond lengths are 2.16 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(8), and two equivalent O(12) atoms. The Ti(1)-O(1) bond length is 2.51 Å. The Ti(1)-O(4) bond length is 1.65 Å. The Ti(1)-O(5) bond length is 2.06 Å. The Ti(1)-O(8) bond length is 2.05 Å. Both Ti(1)-O(12) bond lengths are 2.17 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and two equivalent O(15) atoms. The Ti(2)-O(2) bond length is 1.65 Å. The Ti(2)-O(3) bond length is 2.12 Å. The Ti(2)-O(6) bond length is 2.04 Å. The Ti(2)-O(7) bond length is 2.61 Å. Both Ti(2)-O(15) bond lengths are 2.16 Å. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(9), and two equivalent O(8) atoms. The Ti(3)-O(12) bond length is 1.94 Å. The Ti(3)-O(13) bond length is 1.72 Å. The Ti(3)-O(9) bond length is 1.95 Å. Both Ti(3)-O(8) bond lengths are 2.23 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(10) atoms to form distorted FeO5 square pyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O5 square pyramids,  an edgeedge with one Na(2)O6 octahedra, and edges with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-85°. The Fe(1)-O(1) bond length is 1.90 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.04 Å. Both Fe(1)-O(10) bond lengths are 2.18 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(6), one O(7), one O(8), and two equivalent O(14) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Fe(1)O5 square pyramid,  an edgeedge with one Na(1)O6 octahedra,  an edgeedge with one Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. The Fe(2)-O(1) bond length is 2.06 Å. The Fe(2)-O(6) bond length is 2.12 Å. The Fe(2)-O(7) bond length is 1.90 Å. The Fe(2)-O(8) bond length is 2.31 Å. Both Fe(2)-O(14) bond lengths are 2.16 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(14), and two equivalent O(6) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. The Fe(3)-O(11) bond length is 1.93 Å. The Fe(3)-O(13) bond length is 1.93 Å. The Fe(3)-O(14) bond length is 2.01 Å. Both Fe(3)-O(6) bond lengths are 2.21 Å. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(16), and two equivalent O(3) atoms. The Fe(4)-O(11) bond length is 2.00 Å. The Fe(4)-O(15) bond length is 2.02 Å. The Fe(4)-O(16) bond length is 1.84 Å. Both Fe(4)-O(3) bond lengths are 2.32 Å. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(9), and two equivalent O(5) atoms. The Fe(5)-O(10) bond length is 2.06 Å. The Fe(5)-O(16) bond length is 1.82 Å. The Fe(5)-O(9) bond length is 2.07 Å. Both Fe(5)-O(5) bond lengths are 2.22 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(3), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted ONa3TiFe2 octahedra that share corners with two equivalent O(1)Na3TiFe2 octahedra,  an edgeedge with one O(5)NaTiFe3 square pyramid,  an edgeedge with one O(6)NaTiFe3 square pyramid, edges with two equivalent O(14)NaCaFe3 square pyramids,  an edgeedge with one O(8)NaTi3Fe trigonal bipyramid,  an edgeedge with one O(3)NaTiFe3 trigonal bipyramid, edges with two equivalent O(11)Na3Fe2 trigonal bipyramids, and edges with two equivalent O(10)NaCaFe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the second O site, O(2) is bonded in a linear geometry to one Na(1) and one Ti(2) atom. In the third O site, O(3) is bonded to one Na(2), one Ti(2), one Fe(1), and two equivalent Fe(4) atoms to form distorted ONaTiFe3 trigonal bipyramids that share  a cornercorner with one O(5)NaTiFe3 square pyramid, corners with two equivalent O(6)NaTiFe3 square pyramids, corners with two equivalent O(10)NaCaFe3 trigonal bipyramids, corners with two equivalent O(3)NaTiFe3 trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, and edges with two equivalent O(11)Na3Fe2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a linear geometry to one Na(2) and one Ti(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Ti(1), one Fe(1), and two equivalent Fe(5) atoms to form distorted ONaTiFe3 square pyramids that share corners with two equivalent O(5)NaTiFe3 square pyramids,  a cornercorner with one O(3)NaTiFe3 trigonal bipyramid, corners with two equivalent O(8)NaTi3Fe trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, edges with two equivalent O(9)Na2CaTiFe square pyramids, and edges with two equivalent O(10)NaCaFe3 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Na(2), one Ti(2), one Fe(2), and two equivalent Fe(3) atoms to form distorted ONaTiFe3 square pyramids that share corners with two equivalent O(6)NaTiFe3 square pyramids,  a cornercorner with one O(8)NaTi3Fe trigonal bipyramid, corners with two equivalent O(3)NaTiFe3 trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, edges with two equivalent O(14)NaCaFe3 square pyramids, and edges with two equivalent O(11)Na3Fe2 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ca(1), one Ti(2), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Na(1), one Ti(1), two equivalent Ti(3), and one Fe(2) atom to form distorted ONaTi3Fe trigonal bipyramids that share  a cornercorner with one O(6)NaTiFe3 square pyramid, corners with two equivalent O(14)NaCaFe3 square pyramids, corners with two equivalent O(5)NaTiFe3 square pyramids, corners with two equivalent O(8)NaTi3Fe trigonal bipyramids,  an edgeedge with one O(1)Na3TiFe2 octahedra, and edges with two equivalent O(9)Na2CaTiFe square pyramids. In the ninth O site, O(9) is bonded to two equivalent Na(1), one Ca(1), one Ti(3), and one Fe(5) atom to form distorted ONa2CaTiFe square pyramids that share  a cornercorner with one O(14)NaCaFe3 square pyramid, corners with two equivalent O(9)Na2CaTiFe square pyramids, edges with two equivalent O(5)NaTiFe3 square pyramids,  an edgeedge with one O(10)NaCaFe3 trigonal bipyramid, and edges with two equivalent O(8)NaTi3Fe trigonal bipyramids. In the tenth O site, O(10) is bonded to one Na(3), one Ca(1), one Fe(5), and two equivalent Fe(1) atoms to form ONaCaFe3 trigonal bipyramids that share corners with two equivalent O(14)NaCaFe3 square pyramids,  a cornercorner with one O(11)Na3Fe2 trigonal bipyramid, corners with two equivalent O(10)NaCaFe3 trigonal bipyramids, corners with two equivalent O(3)NaTiFe3 trigonal bipyramids, edges with two equivalent O(1)Na3TiFe2 octahedra,  an edgeedge with one O(9)Na2CaTiFe square pyramid, and edges with two equivalent O(5)NaTiFe3 square pyramids. In the eleventh O site, O(11) is bonded to one Na(3), two equivalent Na(2), one Fe(3), and one Fe(4) atom to form ONa3Fe2 trigonal bipyramids that share  a cornercorner with one O(10)NaCaFe3 trigonal bipyramid, corners with two equivalent O(11)Na3Fe2 trigonal bipyramids, edges with two equivalent O(1)Na3TiFe2 octahedra,  an edgeedge with one O(14)NaCaFe3 square pyramid, edges with two equivalent O(6)NaTiFe3 square pyramids, and edges with two equivalent O(3)NaTiFe3 trigonal bipyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Na(3), one Ti(3), and two equivalent Ti(1) atoms. In the thirteenth O site, O(13) is bonded in a linear geometry to one Ti(3) and one Fe(3) atom. In the fourteenth O site, O(14) is bonded to one Na(3), one Ca(1), one Fe(3), and two equivalent Fe(2) atoms to form ONaCaFe3 square pyramids that share  a cornercorner with one O(9)Na2CaTiFe square pyramid, corners with two equivalent O(14)NaCaFe3 square pyramids, corners with two equivalent O(10)NaCaFe3 trigonal bipyramids, corners with two equivalent O(8)NaTi3Fe trigonal bipyramids, edges with two equivalent O(1)Na3TiFe2 octahedra, edges with two equivalent O(6)NaTiFe3 square pyramids, and  an edgeedge with one O(11)Na3Fe2 trigonal bipyramid. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Ca(1), two equivalent Ti(2), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Fe(4) and one Fe(5) atom.