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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Understanding the Degradation of La 1−x Sr x FeO 3−δ (0 ≤ x ≤ 1) Perovskite Oxides during the Oxygen Evolution Reaction in Alkaline Solution

Perovskite oxides are an emerging class of highly active catalysts for the oxygen evolution reaction (OER); however, their electrochemical stability remains poorly understood. Here, we report a systematic evaluation of the OER activity and stability of La 1−x Sr x FeO 3-δ perovskites in 1 M KOH. Their initial OER activity first increases with increasing Sr content (fromx= 0 to 0.8), and then decreases when the Sr content is increased to 1. Their stability evaluated by monitoring the element leaching from the electrodes show that La does not leach at a detectable rate, but Sr and Fe leach substantially. The leaching of Sr occurs at similar rates under open circuit potential (OCP) and OER potential, suggesting a nonelectrochemical dissolution process. The leaching of Fe is, however, strongly dependent on the electrode potential. More Fe leaching is observed under the OER potential than OCP. Additionally, the electrode with higher initial OER activity leaches more Fe. These results indicate that OER facilitates the dissolution of Fe from the electrode. The leaching of Fe, in turn, is considered responsible for the activity loss of La 1-x Sr x FeO 3−δ during OER. This study brings new insight into the degradation mechanism of La 1-x Sr x FeO 3−δ and their related perovskite oxides during electro-oxidation processes.

Electrochemistry↗
NASA NTRS1986

High-pressure metallization of FeO and implications for the earth's core

The phase diagram of FeO has been experimentally determined to pressures of 155 GPa and temperatures of 4000 K using shock-wave and diamond-cell techniques. A metallic phase of FeO is observed at pressures greater than 70 GPa and temperatures exceeding 1000 K. The metallization of FeO at high pressures implies that oxygen can be present as the light alloying element of the earth's outer core, in accord with the geochemical predictions of Ringwood (1977 and 1979). The high pressures necessary for this metallization suggest that the core has acquired its composition well after the initial stages of the earth's accretion. Direct experimental observations at elevated pressures and temperatures indicate that core-forming alloy can react chemically with oxides such as those forming the mantle. The core and mantle may never have reached complete chemical equilibrium, however. If this is the case, the core-mantle boundary is likely to be a zone of active chemical reactions.

Knittle, Elise↗
NASA NTRS2006

Non-spherical Lobate Chondrules in CO3.0 Y-81020: General Implications for the Formation of Low-FeO Porphyritic Chondrules in CO Chondrites

Non-spherical chondrules (arbitrarily defined as having aspect ratios greater than or equal to 1.20) in CO3.0 chondrites comprise multi-lobate, distended, and highly irregular objects with rounded margins; they constitute approx. 70% of the type-I (low-FeO) porphyritic chondrules in Y-81020, approx. 75% of such chondrules in ALHA77307, and approx. 60% of those in Colony. Although the proportion of non-spherical type-I chondrules in LL3.0 Semarkona is comparable (approx. 60%), multi-lobate OC porphyritic chondrules (with lobe heights equivalent to a significant fraction of the mean chondrule diameter) are rare. If the non-spherical type-I chondrules in CO chondrites had formed from totally molten droplets, calculations indicate that they would have collapsed into spheres within approx. 10(exp -3) s, too little time for their 20-micrometer-size olivine phenocrysts to have grown from the melt. These olivine grains must therefore be relicts from an earlier chondrule generation; the final heating episode experienced by the non-spherical chondrules involved only minor amounts of melting and crystallization. The immediate precursors of the individual non-spherical chondrules may have been irregularly shaped chondrule fragments whose fracture surfaces were rounded during melting. Because non-spherical chondrules and circular chondrules form a continuum in shape and have similar grain sizes, mineral and mesostasis compositions, and modal abundances of non-opaque phases, they must have formed by related processes. We conclude that a large majority of low-FeO chondrules in CO3 chondrites experienced a late, low-degree melting event. Previous studies have shown that essentially all type-II (high-FeO) porphyritic chondrules in Y-81020 formed by repeated episodes of low-degree melting. It thus appears that the type-I and type-II porphyritic chondrules in Y-81020 (and, presumably, all CO3 chondrites) experienced analogous formation histories. Because these two types constitute approx. 95% of all CO chondrules, it is clear that chondrule recycling was the rule in the CO chondrule-formation region and that most melting events produced only low degrees of melting. The rarity of significantly non-spherical, multi-lobate chondrules in Semarkona may reflect more-intense heating of chondrule precursors in the ordinary-chondrite region of the solar nebula.

Rubin, Alan E.↗
NASA NTRS2006

Ubiquitous Low-FeO Relict Grains in Type II Chondrules and Limited Overgrowths on Phenocrysts Following the Final Melting Event

Type II porphyritic chondrules commonly contain several large (>40 microns) olivine phenocrysts; furnace-based cooling rates based on the assumption that these phenocrysts grew in a single-stage melting-cooling event yield chondrule cooling-rate estimates of 0.01-1 K/s. Because other evidence indicates much higher cooling rates, we examined type 11 chondrules in the CO3.0 chondrites that have experienced only minimal parent-body alteration. We discovered three kinds of evidence indicating that only minor (4-10 microns) olivine growth occurred after the final melting event: (1) Nearly all (>90%) type II chondrules in CO3.0 chondrites contain low-FeO relict grains; overgrowths on these relicts are narrow, in the range of 2-12 microns. (2) Most type II chondrules contain some FeO-rich olivine grains with decurved surfaces and acute angles between faces indicating that the grains are fragments from an earlier generation of chondrules; the limited overgrowth thicknesses following the last melting event are too thin to disguise the shard-like nature of these grains. (3) Most type II chondrules contain many small (<20 microns) euhedral or subhedral phenocrysts with central compositions that are much more ferroan than the centers of the large phenocrysts; their small sizes document the small amount of growth that occurred after the final melting event. If overgrowth thicknesses were small (4-10 microns) after the final melting event, it follows that large fractions of coarse (>40 microns) high-FeO phenocrysts are relicts from earlier generations of chondrules, and that cooling rates after the last melting event were much more rapid than indicated by models based on a single melting event. These observations are thus inconsistent with the "classic" igneous model of formation of type II porphyritic chondrules by near-total melting of a precursor mix followed by olivine nucleation on a very limited number of nuclei (say, <10) and by growth to produce the large phenocrysts during a period of monotonic (and roughly linear) cooling. Our observations that recycled chondrule materials constitute a large component of the phenocrysts of type II chondrules also imply that this kind of chondrule formed relatively late during the chondrule-forming period.

Wasson, John T.↗
NASA NTRS2013

What Should the FeO Content of a Terrestrial Planet Be?

Basalts from the Earth, the Moon, Mars, and Vesta are strongly depleted in elements that prefer to reside in the metallic state (siderophile elements). Therefore, it is believed that all these bodies have metallic cores. We do not yet have siderophile element analyses of venusian or mercurian basalts, but we assume that Venus, too, as a terrestrial planet, has a metallic core. For the Earth, Moon, Mercury, and Mars, the moments-of-inertia of these bodies are consistent with metallic cores of various sizes. Because Venus rotates so slowly, it may be difficult to determine the moment-of-inertia of Venus in order to confirm this assumption. However, despite many possible complexities, it seems likely that most of the major and minor terrestrial planets have experienced some sort of metal/silicate equilibration, and we will use this as a boundary condition. One immediate contrast between the Earth and Moon is the difference in FeO content between lunar and terrestrial basalts. Both bodies presumably formed near 1 AU and formed from the same feeding zone of planetesimals, judging by their oxygen isotopes [13]. If, for example, the Moon formed from the Earth by a giant impact, then this event must have occurred before high-pressure equilibria had the opportunity to deplete the Earth s mantle in FeO. Alternatively, the bulk silicate Moon may be dominated by material from the impactor. Regardless, it would be useful to know the pressures where FeO incorporation into a metallic core is not of interest. If the Giant Impact hypothesis is correct, this should set an upper limit for the size of the proto-Earth at the time of the impact.

Jones, John H.↗
DOE OSTI2022

Determining the kinetic rate constants of Fe 3 O 4 -to-Fe and FeO-to-Fe reduction by H 2

Steel production using coal accounts for ~ 8% of global carbon emissions. “Green Steel” is a new grand concept proposed recently to make steel from iron ores using renewable derived “Green Hydrogen” to achieve zero carbon emission. The kinetics and rate-limiting steps of iron ore reduction into iron with H 2 as a reducing agent is critically important to the success of this new technology. While reduction of Fe 2 O 3 into Fe by H 2 follows multiple steps, the past research on this topic mainly deals with the overall averaged kinetics, giving little information on the elemental and rate-limiting steps. In this work, we report a kinetic study specifically design to attain kinetic rate constants of one-step reduction of Fe 3 O 4 -to-Fe and FeO-to-Fe. Guided by thermodynamics, we show first how to create in situ the desirable starting oxide phases, i.e., Fe 3 O 4 and FeO, with precisely controlled the ratio of partial pressures of H 2 O and H 2 . We then show time-dependent raw H 2 O content data collected by a mass spectrometer and the processed reduction data to extract kinetic rate constants. We found that the kinetics of the two one-step reduction reactions follows nicely the Johnson-Mehl-Avrami (JMA) phase transformation model. The one-step reduction mechanisms and activation energy are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Real-Space Infrared Spectroscopy of Ferroelectric Domain Walls in Multiferroic h -(Lu,Sc)FeO 3

Herein we employ synchrotron-based near-field infrared spectroscopy to image the phononic properties of ferroelectric domain walls in hexagonal ( h ) Lu 0.6 Sc 0.4 FeO 3 , and we compare our findings with a detailed symmetry analysis, lattice dynamics calculations, and prior models of domain-wall structure. Rather than metallic and atomically thin as observed in the rare-earth manganites, ferroelectric walls in h -Lu 0.6 Sc 0.4 FeO 3 are broad and semiconducting, a finding that we attribute to the presence of an A -site substitution-induced intermediate phase that reduces strain and renders the interior of the domain wall nonpolar. Mixed Lu/Sc occupation on the A site also provides compositional heterogeneity over micron-sized length scales, and we leverage the fact that Lu and Sc cluster in different ratios to demonstrate that the spectral characteristics at the wall are robust even in different compositional regimes. This work opens the door to broadband imaging of physical and chemical heterogeneity in ferroics and represents an important step toward revealing the rich properties of these flexible defect states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Melting and defect transitions in FeO up to pressures of Earth’s core-mantle boundary

The high-pressure melting curve of FeO controls key aspects of Earth’s deep interior and the evolution of rocky planets more broadly. However, existing melting studies on wüstite were conducted across a limited pressure range and exhibit substantial disagreement. Here we use an in-situ dual-technique approach that combines a suite of >1000 x-ray diffraction and synchrotron Mössbauer measurements to report the melting curve for Fe 1-x O wüstite to pressures of Earth’s lowermost mantle. We further observe features in the data suggesting an order-disorder transition in the iron defect structure several hundred kelvin below melting. This solid-solid transition, suggested by decades of ambient pressure research, is detected across the full pressure range of the study (30 to 140 GPa). At 136 GPa, our results constrain a relatively high melting temperature of 4140 ± 110 K, which falls above recent temperature estimates for Earth’s present-day core-mantle boundary and supports the viability of solid FeO-rich structures at the roots of mantle plumes. The coincidence of the defect order-disorder transition with pressure-temperature conditions of Earth’s mantle base raises broad questions about its possible influence on key physical properties of the region, including rheology and conductivity.

58 GEOSCIENCES↗
DOE OSTI2021

Air separation via two-step solar thermochemical cycles based on SrFeO 3-δ and (Ba,La) 0.15 Sr 0.85 FeO 3-δ perovskite reduction/oxidation reactions to produce N 2 : rate limiting mechanism(s) determination

Two-step solar thermochemical cycles based on reversible reactions of SrFeO 3–δ and (Ba,La) 0.15 Sr 0.85 FeO 3–δ perovskites were considered for air separation. The cycle steps encompass (1) the thermal reduction of SrFeO 3–δ or (Ba,La) 0.15 Sr 0.85 FeO 3–δ perovskites driven by concentrated solar irradiation and (2) oxidation in air to remove O 2 and produce N 2 . Rate limiting mechanisms were examined for both reactions using a combination of isothermal and non-isothermal thermogravimetry for temperature-swings between 673 and 1373 K, heating rates of 10, 20, and 50 K min –1 , and O 2 pressure-swings between 20% O 2 /Ar and 100% Ar at atmospheric pressure. Evolved O 2 and associated lag due to transport behavior were measured with gas chromatography and used with measured sample temperatures to predict equilibrium compositions from a compound energy formalism thermodynamic model. Measured and predicted chemical equilibrium changes in deviation from stoichiometry were compared. Rapid chemical kinetics were observed as the samples equilibrated rapidly for all conditions, indicative that heat and mass transfer were the rate limiting mechanisms. Furthermore, the effects of bulk diffusion (or gas diffusion through the bed or pellet) were examined using pelletized and loose powdered samples and determined to have no discernable impact.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Thermodynamic Modeling of Point Defects in Triple Conducting Perovskite Ba 0.95 La 0.05 FeO 3- $_δ$ with Incorporation of the Hydride Defect Formation Reaction for Solid Oxide Cells

Distinct from the proton defect, the hydride defect species may be present in certain perovskite materials in reducing environments such as in fuel electrodes of solid oxide cells (SOCs) or on the reducing side of ceramic membranes. A generalized defect thermodynamic model was developed for the triple-conducting perovskites (La,Ba)Fe 1-x M x O 3-δ (M = Y and Zr) to allow inclusion of the hydride defect formation reaction in addition to the other three main defect reactions, namely, the oxygen vacancy formation, hydration, and charge disproportionation reactions. This comprehensive defect model also allows the incorporation of polynomial functional forms of oxygen nonstoichiometry δ to describe the defect reaction energies and entropies and to enable refinements of the defect reaction equilibrium constants in the defect thermodynamic analysis. As a first step, the developed model is applied to the Ba 0.95 La 0.05 FeO 3-δ material as an illustrative system to obtain its Brouwer diagrams with both the proton and hydride defects in relevant SOC conditions, particularly for more reducing environments. In conclusion, the results provide direct guidance on the influence of electronic and ionic defect concentrations upon thermodynamic properties and ultimately on the performance of Ba 0.95 La 0.05 FeO 3-δ and potentially other (La,Ba)Fe 1-x M x O 3-δ perovskite materials involved in SOC applications.

25 ENERGY STORAGE↗
NASA NTRS1977

Depositional history of core section 74001 - Depth profiles of maturity, FeO, and metal

Samples from every 0.5-cm interval of soil in core section 74001 have been studied by ferromagnetic resonance (FMR) and magnetic techniques. The values of the FMR maturity index show that the 74001 samples are very immature (the index ranges from 0.14 to 0.29 units) and have not seen appreciable, if any, surface exposure since their deposition. In fact, the small amount of fine-grained metal in the 74001 samples is probably not acquired as a result of their exposure to the micrometeoroid flux at the lunar surface. Thus, the black-glass soil of 74001 was deposited very rapidly, probably in a single episode or several closely spaced episodes of lunar fire fountaining. The average concentration of FeO and its standard deviation for all the 74001 samples are 22.5 + or - 0.3 wt.%. Since the FeO concentration is so uniform, no large variations in the major-element chemistry of 74001 are expected, with the possible exception of the volatile elements. The concentration of coarse-grained metal, which is measured magnetically, and its standard deviation are 0.15 + or - 0.01 wt.%. The coarse-grained metal probably precipitated contemporaneously with the silicate and oxide phases in the black-glass droplets.

Morris, R. V.↗
NASA NTRS1993

Complex zoning behavior in pyroxene in FeO-rich chondrules in the Semarkona ordinary chondrite

A detailed understanding of the properties of silicate minerals in chondrules is essential to the interpretation of chondrule formation conditions. This study is further work in a series of petrologic studies of chondrules in the least equilibrated LL chondrite, Semarkona (LL3.0). The objectives of this work are as follows: (1) to understand chondrule formation conditions and nebular processes; and (2) to use the data as a basis for understanding the effects of metamorphism in more equilibrated chondrites. FeO-rich pyroxene in the chondrules described shows complex zoning behavior. Low-Ca clinopyroxene, orthopyroxene, pigeonite, and augite are all observed, in various associations with one another. Coexisting olivine phenocrysts are also FeO-rich and strongly zoned. Compositional and zoning properties are similar to those observed in boninites and are interpreted as resulting from rapid cooling of individual chondrules.

Jones, Rhian H.↗
NASA NTRS2000

FeO "Orange Arc" Emission Detected in Optical Spectrum of Leonid Persistent Trains

We report the detection of a broad continuum emission dominating the visual spectrum of a Leonid persistent train. A comparison with laboratory spectra of FeO 1 "orange arc" emission at I mbar shows a general agreement of the band position and shape. The detection of FeO confirms the classical mechanism of metal atom catalyzed recombination of ozone and oxygen atoms as the driving force behind optical emission from persistent trains. Sodium and iron atoms are now confirmed catalysts.

Jenniskens, Peter↗
NASA NTRS2017

Robust Exploration and Commercial Missions to the Moon Using LANTR Propulsion and Lunar Liquid Oxygen Derived from FeO-Rich Pyroclastic Deposits

The nuclear thermal rocket (NTR) has frequently been identified as a key space asset required for the human exploration of Mars. This proven technology can also provide the affordable access through cislunar space necessary for commercial development and sustained human presence on the Moon. It is a demonstrated technology capable of generating both high thrust and high specific impulse (Isp approx.900 s) twice that of todays best chemical rockets. Nuclear lunar transfer vehicles consisting of a propulsion stage using three approx.16.5 klbf Small Nuclear Rocket Engines (SNREs), an in-line propellant tank, plus the payload can enable a variety of reusable lunar missions. These include cargo delivery and crewed lunar landing missions. Even weeklong tourism missions carrying passengers into lunar orbit for a day of sightseeing and picture taking are possible. The NTR can play an important role in the next phase of lunar exploration and development by providing a robust in-space lunar transportation system (LTS) that can allow initial outposts to evolve into settlements supported by a variety of commercial activities such as in-situ propellant production used to supply strategically located propellant depots and transportation nodes. The use of lunar liquid oxygen (LLO2) derived from iron oxide (FeO)-rich volcanic glass beads, found in numerous pyroclastic deposits on the Moon, can significantly reduce the launch mass requirements from Earth by enabling reusable, surface-based lunar landing vehicles (LLVs) using liquid oxygen/hydrogen (LO2/H2) chemical rocket engines. Afterwards, a LO2/H2 propellant depot can be established in lunar equatorial orbit to supply the LTS. At this point a modified version of the conventional NTR called the LOX-augmented NTR, or LANTR is introduced into the LTS allowing bipropellant operation and leveraging the mission benefits of refueling with lunar-derived propellants for Earth return. The bipropellant LANTR engine utilizes the large divergent section of its nozzle as an afterburner into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engines choked sonic throat - essentially scramjet propulsion in reverse. By varying the oxygen-to-hydrogen mixture ratio, LANTR engines can operate over a range of thrust and Isp values while the reactor core power level remains relatively constant. A LANTR-based LTS offers unique mission capabilities including short transit time crewed cargo transports. Even a commuter shuttle service may be possible allowing one-way trip times to and from the Moon on the order of 36 hours or less. If only 1 of the extracted LLO2 propellant from identified resource sites were available for use in lunar orbit, such a supply could support daily commuter flights to the Moon for many thousands of years! The proposed paper outlines an evolutionary architecture and examines a variety of mission types and transfer vehicle designs, along with the increasing demands on LLO2 production as mission complexity and (Delta)V requirements increase. A comparison of vehicle features and engine operating characteristics, for both NTR and LANTR engines, is also provided along with a discussion of the propellant production and mining requirements associated with using FeO-rich volcanic glass as source material.

Nuclear rocket engines↗
NASA NTRS2018

Robust Exploration and Commercial Missions to the Moon Using Nuclear Thermal Rocket Propulsion and Lunar Liquid Oxygen Derived from FeO-Rich Pyroclasitc Deposits

The nuclear thermal rocket (NTR) has frequently been identified as a key space asset required for the human exploration of Mars. This proven technology can also provide the affordable access through cislunar space necessary for commercial development and sustained human presence on the Moon. It is a demonstrated technology capable of generating both high thrust and high specific impulse (I(sub sp) approx. 900 s) twice that of today's best chemical rockets. Nuclear lunar transfer vehicles-consisting of a propulsion stage using three approx. 16.5-klb(sub f) small nuclear rocket engines (SNREs), an in-line propellant tank, plus the payload-are reusable, enabling a variety of lunar missions. These include cargo delivery and crewed lunar landing missions. Even weeklong ''tourism'' missions carrying passengers into lunar orbit for a day of sightseeing and picture taking are possible. The NTR can play an important role in the next phase of lunar exploration and development by providing a robust in-space lunar transportation system (LTS) that can allow initial outposts to evolve into settlements supported by a variety of commercial activities such as in-situ propellant production used to supply strategically located propellant depots and transportation nodes. The use of lunar liquid oxygen (LLO2) derived from iron oxide (FeO)-rich volcanic glass beads, found in numerous pyroclastic deposits on the Moon, can significantly reduce the launch mass requirements from Earth by enabling reusable, surface-based lunar landing vehicles (LLVs)that use liquid oxygen and hydrogen (LO2/LH2) chemical rocket engines. Afterwards, a LO2/LH2 propellant depot can be established in lunar equatorial orbit to supply the LTS. At this point a modified version of the conventional NTR-called the LO2-augmented NTR, or LANTR-is introduced into the LTS allowing bipropellant operation and leveraging the mission benefits of refueling with lunar-derived propellants for Earth return. The bipropellant LANTR engine utilizes the large divergent section of its nozzle as an ''afterburner'' into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engine's choked sonic throat-essentially ''scramjet propulsion in reverse.'' By varying the oxygen-to-hydrogen mixture ratio, LANTR engines can operate over a range of thrust and I(sub sp) values while the reactor core power level remains relatively constant. A LANTR-based LTS offers unique mission capabilities including short-transit-time crewed cargo transports. Even a ''commuter'' shuttle service may be possible allowing ''one-way'' trip times to and from the Moon on the order of 36 hours or less. If only 1% of the extracted LLO2 propellant from identified resource sites were available for use in lunar orbit, such a supply could support daily commuter flights to the Moon for many thousands of years! This report outlines an evolutionary architecture and examines a variety of mission types and transfer vehicle designs, along with the increasing demands on LLO2 production as mission complexity and velocity change delta V requirements increase. A comparison of vehicle features and engine operating characteristics, for both NTR and LANTR engines, is also provided along with a discussion of the propellant production and mining requirements associated with using FeO-rich volcanic glass as source material.

rocket↗
DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Halite, Rock Salt structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.17 Å) Fe–O bond lengths. O2- is bonded to six equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Halite, Rock Salt structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.27 Å) Fe–O bond lengths. O2- is bonded to six equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms. In the third O2- site, O2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.

36 MATERIALS SCIENCE↗