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Structure and Reactivity of a High-Spin, Nonheme Iron(III)- Superoxo Complex Supported by Phosphinimide Ligands
Nonheme iron oxygenases utilize dioxygen to accomplish challenging chemical oxidations. Additionally, a further understanding of the Fe-O 2 intermediates implicated in these processes is challenged by their highly transient nature. To that end, we have developed a ligand platform featuring phosphinimide donors intended to stabilize oxidized, high-spin iron complexes. O 2 exposure of single crystals of a three-coordinate Fe(II) complex of this framework allowed for in crystallo trapping of a terminally bound Fe-O 2 complex suitable for XRD characterization. Spectroscopic and computational studies of this species support a high-spin Fe(III) center antiferromagnetically coupled to a superoxide ligand, similar to that proposed for numerous nonheme iron oxygenases. In addition to the apparent stability of this synthetic Fe-O 2 complex, its ability to engage in a range of stoichiometric and catalytic oxidation processes demonstrates that this iron-phosphinimide system is primed for development in modeling oxidizing bioinorganic intermediates and green oxidation chemistry.
Equilibrium distribution of point defects in Fe-Y-O as a typical representative of nanocluster-strengthened alloys
The statistical mechanic approach has been used to estimate the equilibrium defect distribution in a multiphase system by minimizing its free energy using microstructural characteristics and a finite set of defects obtained by first-principles calculations. Recently the approach was extended to take in consideration defects at the interface of the precipitate and matrix. Herein we apply the developed approach to the investigation of the stability of bcc Fe containing yttria, Y 2 O 3 , nanoclusters as a prototype of nanostructured ferritic alloys. It has been obtained that (100)Fe-O interface is unstable with respect to vacancies production. In a contrast to (100)Fe-O interface, the so called Klim interface is stable, i.e. local vacancy concentration at this interface at 600 K is below 10 -12 . It has been demonstrated that due to large defect formation energies the ODS particles are extremely stable and the main defect corresponds to Fe atoms substitute Y in Y 2 O 3 precipitate. Moreover, under thermodynamic equilibrium condition, the preexist vacancies in bulk Fe do not accumulate oxygen atom. The later observation not necessarily forbid the existence of a large amount of preexisting Fe vacancy - oxygen atom clusters at the initial stages of alloy formation far from equilibrium.
Role of Fe Doping on Local Structure and Electrical and Magnetic Properties of PbTiO 3
In this work, the local structure and multiferroic properties of iron-doped lead titanate (PbTi 1-x Fe x O 3-δ ) samples was investigated over the entire composition range (x = 0-1). Inherent polarization in PbTiO 3 decreases due to Fe 3+ incorporation up to the solubility limit (x similar to 0.3), although homogeneous doping persists only up to x = 0.1. Ti prefers highly distorted oxygen octahedra for any x value, while Fe prefers more symmetric O-deficient polyhedra (Fe-O n ). The charge compensating oxygen vacancies induce local tilting of the Fe-O n polyhedra beyond a critical x value (x ≥ 0.2), promoting magnetic interaction between two adjacent Fe atoms. The strain induced by local heterogeneity could act as a coupling force between magnetic and ferroelectric properties. Fe-rich clusters evolve into ferromagnetic PbFe 12 O 19 with increased Fe doping. PbTi 1-x Fe x O 3-δ (x ≥ 0.3) samples therefore have separate origins for the ferroelectric (PbTi 1-x Fe x O 3-δ ) and magnetic (PbFe 12 O 19 ) phases.
Investigation of Sr[subscript 0.7]Ca[subscript 0.3]FeO[subscript 3] Oxygen Carriers with Variable Co
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Extending SLUSCHI for Automated Diffusion Calculations
We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid-liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al-Cu liquid alloys, sublattice melting in Li7La3Zr2O12 and Er2O3, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe-O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes-Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.
Iron surface corrosion in supercritical CO2 at atomic scale investigated by molecular dynamics simulations
Understanding the corrosion behavior of steels in supercritical carbon dioxide (S-CO2) is essential for ensuring the safe application of S-CO2 as a heat-transfer fluid in high-temperature energy systems, including advanced nuclear reactors. In this work, molecular dynamics (MD) simulations using ReaxFF potential are performed to explore the atomic-scale corrosion mechanisms of body-centered cubic iron (BCC-Fe) in S-CO2. The results show that CO2 molecules in S-CO2 decompose at the Fe surface, generating free C and O atoms that form Fe-C and Fe-O bonds and subsequently produce oxides and carbides. Concurrently, Fe atoms dissolve from the surface and diffuse into the S-CO2 region, resulting in interdiffusion of Fe, C and O atoms at the interface. The corrosion-layer thickness calculations show that high pressure and temperature induced by S-CO2 have stronger effects than surface orientation on the corrosion process. In addition, surface Fe atoms undergo substantial displacement under S-CO2 exposure, further accelerating corrosion. When a radiation-induced void is introduced near the Fe surface, the corrosion is enhanced. The void-matrix interface expands the reaction surface area and simultaneously induces corrosion reactions inside the bulk, resulting in a deeper penetration of C and O and thicker corrosion layers. All these results indicate that high-temperature, high-pressure and radiation-induced voids can seriously affect the corrosion of Fe in S-CO2, and must be considered to better use S-CO2 in nuclear facilities.
Experimental electronic structures of the Fe IV =O bond in S=1 heme vs. nonheme sites: Effect of the porphyrin ligand
High-valent Fe IV =O species are common intermediates in biological and artificial catalysts. Heme and nonheme S=1 Fe IV =O sites have been synthesized and studied for decades but little quantitative experimental comparison of their electronic structures has been available, due to the lack of direct methods focused on the iron. This study allows a rigorous determination of the electronic structure of a nonheme Fe IV =O center and its comparison to an Fe IV =O heme site using 1s2p resonant inelastic X-ray scattering (RIXS) and Fe L-edge X-ray absorption spectroscopy (XAS). Further, variable temperature magnetic circular dichroism (VT-MCD) of the ligand field transitions, combined with nuclear resonance vibrational spectroscopy of the two S=1 Fe IV =O systems show that the equatorial ligand field decreases from a nonheme to a heme Fe IV =O site. Alternatively, RIXS and Fe L-edge XAS combined with MCD show that the Fe dπ orbitals are unperturbed in the Fe IV =O heme relative to the nonheme site because the strong axial Fe-O bond uncouples the Fe dπ orbitals from the porphyrin π-system. As a consequence, the thermodynamics and kinetics of the H-atom abstraction reactions are actually very similar for heme compound II and nonheme Fe IV =O active sites.
Phase relations in iron-rich systems and implications for the earth's core
Recent experimental data concerning the properties of iron, iron sulfide, and iron oxide at high pressures are combined with theoretical arguments to constrain the probable behavior of the Fe-rich portions of the Fe-O and Fe-S phase diagrams. Phase diagrams are constructed for the Fe-S-O system at core pressures and temperatures. These properties are used to evaluate the current temperature distribution and composition of the core.
Spectroscopic and Geochemical Analyses of Ferrihydrite from Hydrothermal Springs in Iceland and Applications to Mars
Ferrihydrite samples were collected from a thermal spring and a cold stream in the Landmannalaugar region of Iceland. Chemical and spectroscopic analyses have been performed on the air-dried and fine-grained fractions of these samples. The ferrihydrite from the cold stream is a pure sample, containing small amounts of Ca, P and Si, which do not form minerals detectable with X-ray diffraction (XRD) or reflectance and transmittance spectroscopy. The ferrihydrite from the thermal pool is a less pure sample, containing larger amounts of amorphous Si and P. The XRD and spectral features for this sample are also consistent with a less crystalline structure. Some of the Si is incorporated in the structure of the ferrihydrite. The Ca, P and possibly some of the Si may be biogenic. The spectral character of these Icelandic ferrihydrites is compared with those of synthetic ferrihydrites and other iron oxide/oxyhydroxide minerals. Ferrihydrite is characterized by a broad Fe3+ excitation band near 0.92 microns (approx. 10900/cm) and a strong Fe-O absorption feature near 475/cm (approx. 21 microns) in transmittance spectra. Multiple bands due to H2O and OH are also present for ferrihydrite. Natural ferrihydrites frequently exhibit a band near 950-1050/cm (approx. 10 microns) that is typically not observed for synthetic ferrihydrites and may be due to some Si in the structure. An additional pair of spectral bands near 1400 and 1500/cm (approx. 7 microns) are characteristic of pure ferrihydrites from natural and synthetic sources. Hydrothermal springs may have been present at one time on Mars in association with volcanic activity. Ferrihydrite formation in such an environment may have contributed to the ferric oxide-rich surface material on Mars.
Extracting Oxygen from Lunar Simulant Using a Transparent Furnace Pulsed Fluidized Bed
In the event that humans return to the moon, utilizing the local materials will be beneficial for extended stays. Rather than transporting resources, such as oxygen, from Earth, NASA is investigating methods of extracting it from lunar regolith. One promising process is hydrogen reduction. In the hydrogen reduction process, lunar regolith is heated to 1000 C in the presence of hydrogen. The iron oxide (Fe-O) bonds, found in lunar material, are broken and the hydrogen attracts the oxygen to produce water vapor [Allen et al., 1996]. FeO + H2 (right arrow) Fe +H2O. The water vapor is then captured, cleaned, and electrolyzed. The hydrogen is recycled back to the reduction process and the oxygen is stored until consumed by an end user (propulsion, life support, etc.). To obtain a good oxygen yield, the majority of lunar regolith must be exposed to the hydrogen gas and have a high rate of heat transfer from heat source to particle. This is achieved with good solids mixing via fluidization or mechanical agitation. In Generation II of the ROxygen program, the ROxygen Team at Johnson Space Center (JSC) investigated the feasibility of gas only pulsed fluidization as the only means to mix synthetic lunar regolith (simulant) at high temperatures. Fluidized beds have been used in industry to effectively process powders for decades. They consist of gas flowing upward through a bed of particles. The stirring action continuously moves the grains around to achieve uniform mixing of gas, solids, and heat [Geldart, 1986]. A transparent furnace unit was developed by Thoughventions Unlimited LLC (TvU) to aid in the qualitative observation of the fluidization behavior at high temperatures. Multipoint thermocouples and pressure sensors provided quantitative information regarding the quality of mixing. The water produced was measured using humidity sensors and captured using a NASA designed and built condenser. Once the simulant was processed, pneumatically transporting the 'hot' simulant out of the furnace was investigated.
Materials Data on Fe3O4 by Materials Project
Fe3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
Materials Data on Fe35O36 by Materials Project
Fe35O36 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-five inequivalent Fe+2.06+ sites. In the first Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.33 Å. In the second Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the third Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.27 Å. In the fourth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the fifth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.11–2.31 Å. In the sixth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the seventh Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.30 Å. In the eighth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 2.03–2.20 Å. In the ninth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Fe–O bond distances ranging from 2.12–2.22 Å. In the tenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Fe–O bond distances ranging from 2.08–2.33 Å. In the eleventh Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the twelfth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the thirteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.07–2.26 Å. In the fourteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the fifteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 2.14–2.20 Å. In the sixteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. In the seventeenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.07–2.31 Å. In the eighteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the nineteenth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.10–2.31 Å. In the twentieth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the twenty-first Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. In the twenty-second Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the twenty-third Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 2.12–2.32 Å. In the twenty-fourth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.07–2.24 Å. In the twenty-fifth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 2.10–2.32 Å. In the twenty-sixth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. In the twenty-seventh Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Fe–O bond distances ranging from 2.10–2.37 Å. In the twenty-eighth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.13–2.24 Å. In the twenty-ninth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the thirtieth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the thirty-first Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the thirty-second Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Fe–O bond distances ranging from 2.12–2.29 Å. In the thirty-third Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.15–2.24 Å. In the thirty-fourth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Fe–O bond distances ranging from 2.08–2.32 Å. In the thirty-fifth Fe+2.06+ site, Fe+2.06+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.33 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with ten OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to five Fe+2.06+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the seventh O2- site, O2- is bonded to five Fe+2.06+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the ninth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to six Fe+2.06+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid.
Materials Data on FeO2 by Materials Project
FeO2 is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. There is two shorter (1.87 Å) and four longer (2.03 Å) Fe–O bond length. O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.
Materials Data on Fe3O4 by Materials Project
Fe3O4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.75 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. In the third Fe+2.67+ site, Fe+2.67+ 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 1–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the fourth Fe+2.67+ site, Fe+2.67+ 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 1–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifth Fe+2.67+ site, Fe+2.67+ 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 1–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the sixth Fe+2.67+ site, Fe+2.67+ 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 1–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with eight OFe5 trigonal bipyramids, and edges with two OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra and corners with two OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to five Fe+2.67+ atoms.
Materials Data on Fe3O4 by Materials Project
Fe3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.53 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe5 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with ten OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, and edges with two OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe5 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with ten OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, and edges with two OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, edges with three equivalent OFe5 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with six OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe5 square pyramid, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with six OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe5 square pyramid, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, edges with three equivalent OFe5 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe4 tetrahedra, corners with eight OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, edges with two equivalent OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids. In the eighth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe4 tetrahedra, corners with eight OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, edges with two equivalent OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids.
Materials Data on Fe3O4 by Materials Project
Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.10 Å) and four longer (2.15 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.08 Å) and four longer (2.16 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.91 Å) and three longer (1.94 Å) Fe–O bond length. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.92 Å) and one longer (1.95 Å) Fe–O bond length. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
Materials Data on Fe2O3 by Materials Project
Fe2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe2O3 sheet oriented in the (1, 1, -1) direction. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and four O2- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Fe–Fe bond lengths. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. The Fe–Fe bond length is 2.05 Å. There are a spread of Fe–O bond distances ranging from 1.73–2.43 Å. In the third Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to two Fe3+ and five O2- atoms. The Fe–Fe bond length is 2.03 Å. There are a spread of Fe–O bond distances ranging from 2.01–2.54 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.50–2.22 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.45–2.13 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.52–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.25 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.21 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Fe3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.44 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two Fe3+ and eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.53 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.74–2.11 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.76–2.04 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.22 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.17 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.32 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ and one O2- atom. The O–O bond length is 2.30 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and three O2- atoms. There are one shorter (2.12 Å) and one longer (2.21 Å) O–O bond lengths. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one O2- atom. The O–O bond length is 2.36 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one O2- atom. The O–O bond length is 2.15 Å. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. The O–O bond length is 2.21 Å. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Fe3+ and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Fe3+ and three O2- atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms.