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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3Fe2O4F3 by Materials Project

Sr3Fe2O4F3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight FeO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–2.93 Å. All Sr–F bond lengths are 2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Sr–O bond lengths. There are one shorter (2.52 Å) and four longer (2.95 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Sr–O bond lengths. There are one shorter (2.53 Å) and four longer (2.96 Å) Sr–F bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.02 Å. There are one shorter (2.09 Å) and one longer (2.33 Å) Fe–F bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.02 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five Sr2+ and one Fe+2.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five Sr2+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2FeO3F by Materials Project

Sr2FeO3F crystallizes in the tetragonal I4mm 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 five O2- and four equivalent F1- atoms. There are one shorter (2.56 Å) and four longer (2.59 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.71 Å) and four longer (2.82 Å) Sr–O bond lengths. The Sr–F bond length is 2.42 Å. Fe3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.96 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe3+ atom. F1- is bonded in a 1-coordinate geometry to five Sr2+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFeO2F by Materials Project

SrFeO2F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.69 Å. Both Sr–F bond lengths are 2.62 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2(OF)4 by Materials Project

Sr3Fe2O4F4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight equivalent FeO4F2 octahedra. There are four shorter (2.79 Å) and four longer (2.87 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five equivalent FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is two shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.01 Å) and one longer (2.06 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded to four Sr2+ atoms to form distorted corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗