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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2FeClO3 by Materials Project

Sr2FeO3Cl crystallizes in the tetragonal P4/nmm 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 four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.58 Å. There are four shorter (3.05 Å) and one longer (3.34 Å) Sr–Cl bond lengths. 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 2.47–2.84 Å. Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 square pyramids. There is one shorter (1.93 Å) and four longer (2.02 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. Cl1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Fe3ClO8 by Materials Project

Sr4Fe3O8Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.39 Å. All Sr–Cl bond lengths are 3.42 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Sr–O bond lengths. All Sr–Cl bond lengths are 3.45 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (2.06 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (2.05 Å) Fe–O bond length. In the third 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 FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Fe2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2ClO5 by Materials Project

Sr3Fe2O5Cl crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.77–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sr–O bond lengths. All Sr–Cl bond lengths are 3.46 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There is two shorter (1.98 Å) and three longer (2.00 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2(ClO2)2 by Materials Project

Sr3Fe2(O2Cl)2 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 body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.65 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Sr–Cl bond lengths. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Fe–O bond lengths are 2.04 Å. The Fe–Cl bond length is 2.94 Å. O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗