DOI: 10.17188/1674561
title: Materials Data on NaFe12O19 by Materials Project

description: NaFe12O19 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.86–3.00 Å. In the second Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.87–3.00 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.89–2.27 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the tenth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.05 Å) Fe–O bond lengths. In the fifteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. All Fe–O bond lengths are 1.94 Å. In the sixteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the eleventh O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms.