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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm 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 two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Sr–O bond lengths. 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 two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.75 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 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 SrCa2(FeO2)3 by Materials Project

SrCa2(FeO2)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.58 Å) Ca–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form OCa4Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Ca is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.66 Å. 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 six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca(FeO2)5 by Materials Project

Sr4Ca(FeO2)5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.62 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Fe–O bond lengths are 2.03 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two Fe2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca(FeO3)5 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 Sr4Ca(FeO3)5 by Materials Project

Sr4Ca(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.78 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ca–O bond lengths are 2.75 Å. 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 six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four equivalent OSr3CaFe2 octahedra, and faces with eight equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to three equivalent Sr, one Ca, and two equivalent Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. 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 twenty-two OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr2Ca2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with eight OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗