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DOE OSTI2020

Materials Data on FeAsO4 by Materials Project

FeAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(AsO4)4 by Materials Project

Fe3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Fe3(AsO4)4 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with five AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with four equivalent FeO5 trigonal bipyramids, and edges with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent FeO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one As atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.

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DOE OSTI2020

Materials Data on FeAsO6 by Materials Project

FeAsO4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FeAsO4 framework. In the FeAsO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one As atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe7(AsO4)6 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

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DOE OSTI2020

Materials Data on Fe4As3O23 by Materials Project

(Fe4As3O16)2(O2)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of seven water molecules and one Fe4As3O16 framework. In the Fe4As3O16 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with three equivalent FeO6 octahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Fe–O bond length. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.

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DOE OSTI2020

Materials Data on Fe(AsO2)2 by Materials Project

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DOE OSTI2020

Materials Data on Fe4As3O23 by Materials Project

(Fe4As3O16)2(O2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one oxygen molecule, one trioxidane molecule, two water molecules, and one Fe4As3O16 framework. In the Fe4As3O16 framework, 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 three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.

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DOE OSTI2020

Materials Data on Fe2(AsO4)3 by Materials Project

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DOE OSTI2020

Materials Data on Fe4As5O13 by Materials Project

Fe4As5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.05–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the third As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.90 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.97 Å. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.87 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the seventh As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.79 Å) and one longer (1.89 Å) As–O bond length. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.84 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one As+2.80+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one As+2.80+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two As+2.80+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two As+2.80+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+2.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+2.80+ atoms.

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DOE OSTI2020

Materials Data on Fe4As2O11 by Materials Project

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DOE OSTI2020

Materials Data on Fe4(AsO7)3 by Materials Project

(Fe4As3O14)2(O2)7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one Fe4As3O14 framework. In the Fe4As3O14 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. All As–O bond lengths are 1.71 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. 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 bent 150 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom.

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DOE OSTI2020

Materials Data on FeAsO4 by Materials Project

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DOE OSTI2020

Materials Data on Fe4As5O13 by Materials Project

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DOE OSTI2020

Materials Data on FeAsO3 by Materials Project

FeAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Fe–O bond lengths are 2.69 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to four equivalent Fe3+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(AsO8)2 by Materials Project

Fe3(AsO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(AsO8)2 sheet oriented in the (0, -1, 1) direction. there are two 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 AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one As atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(AsO8)2 by Materials Project

Fe3(AsO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are two 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 AsO4 tetrahedra. There is four shorter (1.90 Å) and two longer (1.92 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.

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Materials Data on FeAs2O7 by Materials Project

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