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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(FeO2)4 by Materials Project

Ca(FeO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Ca–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth O site, O is bonded to two equivalent Ca and three Fe atoms to form a mixture of distorted corner and edge-sharing OCa2Fe3 trigonal bipyramids. In the seventh O site, O is bonded to two equivalent Ca and three Fe atoms to form a mixture of corner and edge-sharing OCa2Fe3 trigonal bipyramids. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)4 by Materials Project

Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa(FeO2)4 by Materials Project

BaCaFe4O8 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with two equivalent CaO6 octahedra. There are six shorter (3.00 Å) and six longer (3.19 Å) Ba–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Ca–O bond lengths are 2.38 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.88 Å) and three longer (1.91 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗