DOI: 10.17188/1654355
title: Materials Data on Na3CaTi3Fe5O16 by Materials Project

description: Na3CaTi3Fe5O16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one FeO5 square pyramid, an edgeedge with one FeO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Na–O bond distances ranging from 2.14–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent NaO6 octahedra, an edgeedge with one FeO5 square pyramid, and edges with four FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–O bond distances ranging from 2.14–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent FeO5 square pyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Na–O bond distances ranging from 2.13–2.38 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent FeO5 square pyramids, corners with two FeO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ca–O bond distances ranging from 2.16–2.37 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.65–2.51 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.65–2.61 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.23 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent FeO5 square pyramids, corners with two equivalent FeO5 trigonal bipyramids, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–85°. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, edges with two equivalent CaO6 octahedra, edges with four NaO6 octahedra, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Fe–O bond distances ranging from 1.90–2.31 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with three FeO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one CaO6 octahedra, corners with two equivalent FeO5 square pyramids, corners with three FeO5 trigonal bipyramids, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Fe–O bond distances ranging from 1.84–2.32 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Ti4+, and two Fe3+ atoms to form distorted ONa3TiFe2 octahedra that share corners with two equivalent ONa3TiFe2 octahedra, edges with four ONaTiFe3 square pyramids, and edges with five ONaTi3Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a linear geometry to one Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ti4+, and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to one Na1+, one Ti4+, and three Fe3+ atoms to form distorted ONaTiFe3 square pyramids that share corners with two equivalent ONaTiFe3 square pyramids, corners with two equivalent ONaTi3Fe trigonal bipyramids, an edgeedge with one ONa3TiFe2 octahedra, edges with two equivalent ONa2CaTiFe square pyramids, and edges with two equivalent ONaCaFe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to one Na1+, one Ti4+, and three Fe3+ atoms to form distorted ONaTiFe3 square pyramids that share corners with two equivalent ONaTiFe3 square pyramids, a cornercorner with one ONaTi3Fe trigonal bipyramid, an edgeedge with one ONa3TiFe2 octahedra, edges with two equivalent ONaCaFe3 square pyramids, and edges with two equivalent ONa3Fe2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ca2+, one Ti4+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded to one Na1+, three Ti4+, and one Fe3+ atom to form distorted ONaTi3Fe trigonal bipyramids that share corners with five ONaTiFe3 square pyramids, corners with two equivalent ONaTi3Fe trigonal bipyramids, an edgeedge with one ONa3TiFe2 octahedra, and edges with two equivalent ONa2CaTiFe square pyramids. In the ninth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, one Ti4+, and one Fe3+ atom to form distorted ONa2CaTiFe square pyramids that share corners with three ONa2CaTiFe square pyramids, edges with two equivalent ONaTiFe3 square pyramids, and edges with three ONaTi3Fe trigonal bipyramids. In the tenth O2- site, O2- is bonded to one Na1+, one Ca2+, and three Fe3+ atoms to form distorted ONaCaFe3 trigonal bipyramids that share corners with two equivalent ONaCaFe3 square pyramids, corners with three ONaCaFe3 trigonal bipyramids, edges with two equivalent ONa3TiFe2 octahedra, and edges with three ONaTiFe3 square pyramids. In the eleventh O2- site, O2- is bonded to three Na1+ and two Fe3+ atoms to form ONa3Fe2 trigonal bipyramids that share corners with three ONaCaFe3 trigonal bipyramids, edges with two equivalent ONa3TiFe2 octahedra, and edges with three ONaCaFe3 square pyramids. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded to one Na1+, one Ca2+, and three Fe3+ atoms to form distorted ONaCaFe3 square pyramids that share corners with three ONa2CaTiFe square pyramids, corners with four ONaTi3Fe trigonal bipyramids, edges with two equivalent ONa3TiFe2 octahedra, edges with two equivalent ONaTiFe3 square pyramids, and an edgeedge with one ONa3Fe2 trigonal bipyramid. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, two equivalent Ti4+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms.