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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2CuAs2(HO5)2 by Materials Project

Fe2CuAs2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, 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. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CuAs2(HO5)2 by Materials Project

Fe2CuAs2(HO5)2 crystallizes in the orthorhombic Pbca 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 two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.95–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.49 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is three shorter (1.71 Å) and one longer (1.74 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. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Cu2+, and one H1+ atom. In the tenth 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 Fe2CuAs2(HO5)2 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

36 MATERIALS SCIENCE↗