DOI: 10.17188/1711232
title: Materials Data on Ba2Fe8Ni3(SbO11)2 by Materials Project

description: Ba2Fe8Ni3(SbO11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NiO4 tetrahedra, edges with three FeO6 octahedra, edges with three equivalent NiO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.12 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one NiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one NiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe3+ site, Fe3+ 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 55–58°. There is three shorter (1.92 Å) and one longer (1.98 Å) Fe–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three FeO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Ni–O bond distances ranging from 1.93–2.00 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent NiO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (1.99 Å) and three longer (2.09 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ni2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ni2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Fe3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Fe3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom.