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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2FeMoO6 by Materials Project

Sr2FeMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.98 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There is two shorter (1.93 Å) and four longer (2.03 Å) Mo–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2FeMoO6 by Materials Project

Sr2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.82 Å) and four longer (2.85 Å) Sr–O bond lengths. Mo6+ is bonded to six O2- 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°. There is two shorter (1.92 Å) and four longer (2.02 Å) Mo–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFeMoO5 by Materials Project

SrMoFeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.77 Å. Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with five equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.95 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five equivalent MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Fe4MoO15 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Fe4MoO15 by Materials Project

Sr5MoFe4O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six 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 2.72–2.87 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six 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 2.79–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.88 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mo–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the third O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the fifth O site, O is bonded to four Sr, one Mo, and one Fe atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3FeMoO7 by Materials Project

Sr3FeMoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mo–O bond distances ranging from 1.86–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 1.97–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing OSr5Mo octahedra. The corner-sharing octahedra tilt angles range from 6–49°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with four OSr5Mo octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗