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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr4Fe3MoO12 by Materials Project

Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent FeO6 octahedra. All Sr–O bond lengths are 2.81 Å. Mo is bonded to six equivalent O atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.93 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.04 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Mo, and one Fe atom to form distorted OSr4FeMo octahedra that share corners with twenty-two OSr4FeMo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Fe3MoO12 by Materials Project

Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.91 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mo–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.03 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Mo, and one Fe atom to form distorted OSr4FeMo octahedra that share corners with fourteen OSr4FeMo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeMo octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with ten OSr4FeMo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Mo, and one Fe atom.

36 MATERIALS SCIENCE↗