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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.90 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.96 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.11 Å) and one longer (2.13 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.13 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are four shorter (1.98 Å) and two longer (2.15 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of distorted edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.50 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.07 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is two shorter (1.93 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.12 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. Both Fe–F bond lengths are 2.04 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Fe–F bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. The Fe–F bond length is 2.10 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.12 Å) and one longer (2.21 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.12 Å) and one longer (2.18 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is one shorter (1.92 Å) and two longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.07 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFeP(O2F)2 by Materials Project

BaFeP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.21 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (1.97 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. Both Fe–O bond lengths are 2.01 Å. There is two shorter (1.95 Å) and two longer (2.00 Å) Fe–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗