Na3FeO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-11°.
Na3FeO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Na(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. Both Na(1)-O(2) bond lengths are 2.27 Å. There are two shorter (2.29 Å) and two longer (2.30 Å) Na(1)-O(1) bond lengths. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. Both Na(2)-O(1) bond lengths are 2.23 Å. There are two shorter (2.23 Å) and two longer (2.54 Å) Na(2)-O(2) bond lengths. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-23°. Both Na(3)-O(2) bond lengths are 2.50 Å. There are two shorter (2.20 Å) and two longer (2.64 Å) Na(3)-O(1) bond lengths. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Both Fe(1)-O(1) bond lengths are 1.79 Å. There are two shorter (1.90 Å) and two longer (1.99 Å) Fe(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Na(3), and one Fe(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(3), two equivalent Na(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-11°.