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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeCu(PO4)2 by Materials Project

FeCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu(C3N4)2 by Materials Project

FeCu(CN)6N2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules, four iron molecules, and four Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.02 Å. C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu(RhSe2)4 by Materials Project

FeCu(RhSe2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–Se bond lengths are 2.40 Å. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent RhSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.53 Å) Rh–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeCuRh3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Fe3+ and three equivalent Rh3+ atoms to form distorted SeFeRh3 trigonal pyramids that share corners with twelve SeCuRh3 trigonal pyramids and edges with three equivalent SeFeRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu by Materials Project

FeCu is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Cu atoms. All Fe–Fe bond lengths are 2.45 Å. All Fe–Cu bond lengths are 2.52 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu(RhS2)4 by Materials Project

FeCu(RhS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–S bond lengths are 2.13 Å. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent RhS6 octahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Rh–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRh3 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu(PO4)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↗
DOE OSTI2020

Operando NRIXS and XAFS Investigation of Segregation Phenomena in Fe-Cu and Fe-Ag Nanoparticle Catalysts during CO 2 Electroreduction

Operando nuclear resonant inelastic X-ray scattering (NRIXS) and X-ray absorption fine-structure spectroscopy (XAFS) measurements were used to gain insight into the structure and surface composition of FeCu and FeAg nanoparticles (NPs) during the electrochemical CO 2 reduction (CO 2 RR) and to extract correlations with their catalytic activity and selectivity. The formation of a core–shell structure during CO 2 RR for FeAg NPs was inferred from the analysis of the operando NRIXS data (phonon density of states, PDOS) and XAFS measurements. Electrochemical analysis of the FeAg NPs revealed a faradaic selectivity of 36 % for CO in 0.1 M KHCO 3 at -1.1 V vs. RHE, similar to that of pure Ag NPs. In contrast, a predominant selectivity towards H 2 evolution is obtained in the case of the FeCu NPs, analogous to the results obtained for pure Fe NPs, although small Cu NPs have also been shown to favor H 2 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on FeCu2(CN)6 by Materials Project

Cu2Fe(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four cuprum molecules and one FeCu(CN)6 framework. In the FeCu(CN)6 framework, Fe2+ is bonded in an octahedral geometry to six equivalent C+2.33+ atoms. All Fe–C bond lengths are 1.88 Å. Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.04 Å. C+2.33+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗