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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2(FeO2)3 by Materials Project

Sr2(FeO2)3 crystallizes in the tetragonal P4_2/mnm 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 2.52–2.96 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ 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 octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.67+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr(FeO2)4 by Materials Project

BaSr(FeO2)4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.15 Å. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms to form distorted corner-sharing OBaSrFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sr2+, and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(FeO2)3 by Materials Project

Li2(FeO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.19 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the second O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the third O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fourth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the sixth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms. In the eighth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the tenth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eleventh O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the twelfth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8(FeO2)5 by Materials Project

Li8(FeO2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe+2.40+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with four OLi3Fe2 trigonal bipyramids and edges with four OLi4Fe2 octahedra. In the fourth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with two equivalent OLi4Fe2 octahedra, and edges with four OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–41°. In the fifth O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with two OLi4Fe2 octahedra, corners with three OLi3Fe2 trigonal bipyramids, and edges with three OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with three equivalent OLi4Fe2 octahedra, and edges with three OLi3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with four OLi3Fe2 trigonal bipyramids and edges with four OLi4Fe2 octahedra. In the eighth O2- site, O2- is bonded to three Li1+ and two Fe+2.40+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with two OLi4Fe2 octahedra, corners with three OLi3Fe2 trigonal bipyramids, and edges with three OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with two equivalent OLi4Fe2 octahedra, and edges with four OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–47°. In the tenth O2- site, O2- is bonded to four Li1+ and two Fe+2.40+ atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, edges with three equivalent OLi4Fe2 octahedra, and edges with three OLi3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗