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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnFe2CoO7 by Materials Project

Fe2CoZnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.82–1.93 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.43 Å. In the fourth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.00 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.80–2.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.52 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Fe, one Co, and one Zn atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Co, and one Zn atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Fe, one Co, and one Zn atom. In the sixth O site, O is bonded in a distorted tetrahedral geometry to one Fe, two Co, and one Zn atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Fe, one Co, and one Zn atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two Zn atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Fe and one Zn atom. In the tenth O site, O is bonded in a water-like geometry to two Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Co atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Fe, one Co, and one Zn atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Co, and one Zn atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe8Co3O16 by Materials Project

Fe8Co3ZnO16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–O bond lengths are 2.00 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Co2+ atom to form distorted OFe3Co trigonal pyramids that share corners with twelve OFe3Co trigonal pyramids and edges with three OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe12(CoO12)2 by Materials Project

Fe12Zn3(CoO12)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five 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 CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are two shorter (2.00 Å) and two longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are three shorter (2.00 Å) and one longer (2.04 Å) Zn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co3+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗