SEARCH · Search NASA

Results for “Fe-O-Sr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

13 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on Sr3(FeO3)2 by Materials Project

Sr3Fe2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 2.48–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.61 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.91 Å) and four longer (2.01 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three equivalent OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr8Fe8O23 by Materials Project

Sr8Fe8O23 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.63–2.97 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. There are four 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 equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is four shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. There are five inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrFeO3 by Materials Project

SrFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.77 Å. Fe is bonded to six equivalent O atoms to form FeO6 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 Fe–O bond lengths are 1.96 Å. O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.05 Å. There are twenty-three 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 FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.34 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the seventeenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eighteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the twentieth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twenty-first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the twenty-second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the twenty-third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the seventeenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atom

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr24Fe16O53 by Materials Project

Sr24Fe16O53 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.83 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the seventh Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.77 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are eight shorter (2.69 Å) and two longer (2.79 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the fifth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the second O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with seven OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eighth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the ninth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the twelfth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. In the thirteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the fourteenth O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–53°. In the fifteenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fifteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the sixteenth 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 Sr3Fe2O5 by Materials Project

Sr3Fe2O5 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. All Sr–O bond lengths are 2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six equivalent Sr2+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr4Fe4O11 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 Sr2Fe2O5 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.02 Å. There are nineteen 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 FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.32 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fifteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the sixteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2FeO3 by Materials Project

Sr2FeO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe2+ atom to form OSr5Fe octahedra that share corners with eleven OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr12Fe8O27 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Fe2O5 by Materials Project

Sr2Fe2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.22 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent OSr4Fe2 octahedra, corners with four equivalent OSr2Fe2 trigonal pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent OSr4Fe2 octahedra, corners with four equivalent OSr2Fe2 trigonal pyramids, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form OSr2Fe2 trigonal pyramids that share corners with eight OSr4Fe2 octahedra and an edgeedge with one OSr2Fe2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–74°.

36 MATERIALS SCIENCE↗