DOI: 10.17188/1207247
title: Materials Data on Fe11(NiO3)8 by Materials Project

description: Fe11(NiO3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.91+ sites. In the first Fe+2.91+ site, Fe+2.91+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with ten NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Fe–O bond distances ranging from 1.84–1.97 Å. In the second Fe+2.91+ site, Fe+2.91+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the third Fe+2.91+ site, Fe+2.91+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the fourth Fe+2.91+ site, Fe+2.91+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the fifth Fe+2.91+ site, Fe+2.91+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the sixth Fe+2.91+ site, Fe+2.91+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five FeO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent FeO4 tetrahedra, corners with three equivalent FeO4 trigonal pyramids, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ni–O bond distances ranging from 2.08–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six NiO6 octahedra, and faces with two equivalent FeO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent FeO4 trigonal pyramids, and edges with eight NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Ni–O bond lengths. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent FeO4 trigonal pyramids, and edges with eight NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Ni–O bond lengths. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent FeO4 trigonal pyramids, and edges with eight NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Ni–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe+2.91+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe+2.91+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.91+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.91+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded to three Fe+2.91+ and one Ni2+ atom to form distorted corner-sharing OFe3Ni tetrahedra. In the ninth O2- site, O2- is bonded to one Fe+2.91+ and four Ni2+ atoms to form OFeNi4 square pyramids that share corners with three equivalent OFeNi4 square pyramids, a cornercorner with one OFe3Ni tetrahedra, and edges with six OFeNi4 square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe+2.91+ and three Ni2+ atoms. In the eleventh O2- site, O2- is bonded to one Fe+2.91+ and four Ni2+ atoms to form OFeNi4 square pyramids that share corners with three equivalent OFeNi4 square pyramids, a cornercorner with one OFe3Ni tetrahedra, and edges with six OFeNi4 square pyramids. In the twelfth O2- site, O2- is bonded to one Fe+2.91+ and four Ni2+ atoms to form OFeNi4 square pyramids that share corners with three equivalent OFeNi4 square pyramids, a cornercorner with one OFe3Ni tetrahedra, and edges with six OFeNi4 square pyramids.