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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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18 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Enhanced delivery of engineered Fe-Mn binary oxides in heterogeneous porous media for efficient arsenic stabilization

Heterogeneity in sediment and aquifer is universal, resulting in preferential flows of injected materials in the high permeability regions and forming flow by-passed zones in the low permeability regions during in-situ subsurface remediation. This adverse effect can considerably delay the completion of remedial operations and significantly increase the cost. Column experiments were designed and conducted to study the transport of starch- and starch-xanthan gum modified Fe-Mn binary oxide particles (SFM and SXFM) in saturated heterogeneous porous media and to reveal the particles’ arsenic (As) stabilization performance. Fine-in-Coarse (FIC) and Coarse-in-Fine (CIF) patterns of heterogeneous packings were set up in the columns. Testing results demonstrated that starch-xanthan gum dual treatment on Fe-Mn binary oxides successfully improved the particles’ migration capability in heterogeneous porous media and their distribution uniformity attributed to the profound shear thinning behavior of xanthan gum solution. The addition of xanthan gum to the system increased the viscosity and shear thinning property of SXFM suspension, making it a better candidate for delivery. Both SFM and SXFM stabilized As in heterogeneously packed sediment collected from a contaminated site, with SXFM showing better stabilization performance than SFM. The stabilization effects of SXFM were 90.7-97.0%, compared to 82.0-95.2% of SFM.

Yan, Xiulan↗
DOE OSTI2022

Rapid photooxidation and removal of As(III) from drinking water using Fe-Mn composite oxide

Fe-Mn composite oxide (FMO) is widely applied to the oxidation and removal of As(III) from water. However, As(III) can directly reduce manganese oxides, decreasing the oxidation capacity or reusability and thereby greatly limiting the applicability of FMO. Here, the oxidation capacity and reusability of FMO for As(III) were efficiently improved by light radiation, and the effect of typical coexisting ions (SO 4 2– and Ca 2+ ) on the removal of As(III) was also studied. O 2 •– produced from excited manganese oxide and ligand-to-metal charge transfer in iron oxide-As(III) complex enhanced As(III) oxidation and removal under light radiation. At an initial As(III) concentration of 1000 μg L –1 , the total As concentration was respectively decreased to 11.5, 1.5 and 4.4 μg L –1 under darkness, UV light and sunlight at 180 min, and could be reduced to below the guideline limitation of drinking water (10 μg L –1 ) within 40 and 60 min under UV light and sunlight, respectively. SO 4 2– exhibited negligible effect on As removal efficiency because FMO had obviously lower adsorption capacity and selectivity for SO 4 2– than for As(V). The adsorption of coexisting Ca 2+ on manganese oxide decreased the negative charge on the FMO surface, thereby improving As(III) adsorption and oxidation. FMO exhibited excellent reusability, and a total As removal efficiency of 99.1% was still maintained after five cycles of an adsorption-desorption process under UV light. Finally, this work elucidates the photochemical oxidation and removal mechanism of FMO for As(III), and proposes a low-cost and efficient method for the detoxification of As(III)-contaminated drinking water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Tough cryogenic alloys from the Fe-Mn and Fe-Mn-Cr systems

By adjusting composition, metastable gamma (austenite) and epsilon (hexagonal) martensite may be retained in Fe-Mn and Fe-Mn-Cr alloys and used to impact toughness through the TRIP mechanism. The resulting alloys have excellent toughness at cryogenic temperatures. The best alloys obtained to date are: Fe-20Mn, with sigma (sub y) = 79ksi and K sub IC = 275ksi square root of (in) at 77 K, and Fc-16Mn-8Cr, with sigma sub y = 85ksi and K sub IC = 72ksi square root of (in) at 77 K.

Schanfein, M. J.↗
NASA NTRS1978

The suppression of low-temperature intergranular brittleness in ferritic Fe-Mn alloys

A method for obtaining cryogenic toughness in an Fe-12Mn-0.2Ti alloy by a controlled cooling technique is presented. The intergranular fracture surface of the quenched alloy, using an AES, revealed no significant difference from that obtained by the bulk transgranular fracture surface, indicating the absence of large-scale grain boundary segregation during the austenitizing treatment. Attention is given to the step cooling method, using a furnace at temperatures of 100 to 120 C, followed by fast cooling to ambient temperature, which in turn produces a high-impact toughness without intergranular brittleness. It is concluded that the sources of brittle intergranular fracture in the alloy are both chemical, operating in martensitic structure, and nonchemical, active during quenching from the austenitizing treatment.

Hwang, S. K.↗
DOE OSTI2025

Fe‐Triazolate Metal–Organic Frameworks as Water Oxidation Catalysts with Dual Photoanode Functionality

Artificial photosynthesis is an emerging technology that achieves renewable fuels, such as hydrogen, from sunlight. Its realization depends on finding highly active and stable catalysts of water splitting and photoactive materials for light absorption. To be scalable, these should contain only abundant elements. Here, for the first time, Fe-triazolate (Fe(ta) 2 ) and its metal substituted derivatives (Fe-Metal(ta) 2 ) Metal-organic frameworks (MOFs) are characterized as new dual-function materials for photo-absorption and water oxidation catalysis in acidic media. The materials were studied by a range of structural, spectroscopic, and computational density functional theory (DFT) techniques. Fe(ta) 2 and Fe-Mn(ta) 2 were found to be highly active and stable in chemical and photochemical water oxidation, and in addition function as photoanodes, with photo-electrocatalytic currents (∼2.00 x 10 −3 Acm −2 at + 1.4 V vs. Ag/AgCl) at pH = 1. The possibility of a unique catalytic mechanism where O─O bond formation is possible from the coupling of two adjacent Fe IV = O fragments was demonstrated by DFT analysis. Thus, Fe-triazolate MOF has been established as a new, stable, scalable, versatile, and efficient platform for sustainable energy conversion in the realm of artificial photosynthesis.

Artificial photosynthesis↗
DOE OSTI2023

The role of oak species in long-term soil P loss in a humid river bottomland

There is a gap in our understanding of if and how bottomland forest type will affect long-term nutrient cycling and loss. This study aims to determine how different forests affect soil hydrologic variability and whole-soil P loss in a humid-subtropical setting. Here, we used replicate-sampling and measured soil physical, chemical, and mineralogical properties at 12 sites in two forest ecosystems, post oak (Quercus stellata) and cherry bark oak (Quercus pagoda) in Clarks River National Wildlife Refuge in Western Kentucky. We hypothesize that wetting–drying events in redox soils of forested bottomlands can cause positive feedback in whole-soil P loss. Trees with greater P demand (e.g., post oak) take up more water creating more frequent and pronounced episodes in swelling and shrinking of expandable clays. Repeated swelling and shrinking of clays occlude the surface of Fe-Mn oxides from further adsorption of P in acidic soil. This can lead to greater loss or plant uptake of available P. Our results show (i) a significant difference in mean whole-soil P loss between the oak species with more loss in soils underlying the post oak forest, and (ii) a difference in the total P found in the sap- and heartwood of the two oak species. Soil analysis reveals that the clay mineralogy of the post and cherry bark oak sites are similar, and thus, may only play a minor role in governing the whole-soil P loss difference. However, the leaf data analysis suggests that the post oak site could be P and nitrogen-limited, while the cherry bark is only nitrogen limited. Our study shows that differences in the oak forest ecosystem may affect the long-term balance in water and nutrient uptake and may alter the redistribution of nutrients in the canopy and the underlying soils.

58 GEOSCIENCES↗
DOE OSTI2022

Microstructure-refinement–driven enhanced tensile properties of high-pressure die-cast A380 alloy through friction stir processing

This work employs friction stir processing (FSP), a well-known severe plastic deformation technique, to selectively modify the microstructure of thin-walled, high-pressure die-cast (HPDC) aluminum alloy A380, a major HPDC alloy fabricated in the die casting sector. FSP effectively breaks down Al dendrites and acicular Si particles, creating a homogenized distribution of equiaxed Si particles in the aluminum matrix. After FSP, the refined Si particles (~1.5 µm) are smaller than the eutectic Si particles (3–8 µm) in HPDC condition. In addition, interparticle distance has decreased almost 50% compared to dendritic arm spacing, and FSP has reduced the aspect ratio of Si particles to ~2. Furthermore, FSP eliminates porosity, and breaks down needle-like second-phase Fe-Mn and Cu-rich particles, yielding a refined, homogeneous distribution. The FSP-induced microstructural refinement and porosity reduction improve bulk yield strength and ductility by 23% and 66%. Tensile properties are enhanced beyond those of the die skin of the HPDC plate, and the alloy possesses lower defect density and a highly refined microstructure. This study establishes the viability of FSP as a tool for microstructure modification and mechanical property improvement for HPDC Al alloys for the light-weighting goal of the automotive industries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Oxygen diffusion in garnet: Experimental calibration and implications for timescales of metamorphic processes and retention of primary O isotopic signatures

Knowledge of oxygen diffusion in garnet is crucial for a correct interpretation of oxygen isotope signatures in natural samples. A series of experiments was undertaken to determine the diffusivity of oxygen in garnet, which remains poorly constrained. The first suite included high-pressure (HP), nominally dry experiments performed in piston-cylinder apparatus at: (1) T = 1050–1600 °C and P = 1.5 GPa and (2) T = 1500 °C and P = 2.5 GPa using yttrium aluminum garnet (YAG; Y3Al5O12) cubes. Second, HP H2O-saturated experiments were conducted at T = 900 °C and P = 1.0–1.5 GPa, wherein YAG crystals were packed into a YAG + Corundum powder, along with 18O-enriched H2O. Third, 1 atm experiments with YAG cubes were performed in a gas-mixing furnace at T = 1500–1600 °C under Ar flux. Finally, an experiment at T = 900 °C and P = 1.0 GPa was done using a pyrope cube embedded into pyrope powder and 18O-enriched H2O. Experiments using grossular were not successful. Profiles of 18O/(18O+16O) in the experimental charges were analyzed with three different secondary ion mass spectrometers (SIMS): sensitive high-resolution ion microprobe (SHRIMP II and SI), CAMECA IMS-1280, and NanoSIMS. Considering only the measured length of 18O diffusion profiles, similar results were obtained for YAG and pyrope annealed at 900 °C, suggesting limited effects of chemical composition on oxygen diffusivity. However, in both garnet types, several profiles deviate from the error function geometry, suggesting that the behavior of O in garnet cannot be fully described as simple concentration-independent diffusion, certainly in YAG and likely in natural pyrope as well. The experimental results are better described by invoking O diffusion via two distinct pathways with an inter-site reaction allowing O to move between these pathways. Modeling this process yields two diffusion coefficients (D values) for O, one of which is approximately two orders of magnitude higher than the other. Taken together, Arrhenius relationships are:logDm2s-1=-7.2(±1.3)+(-321(±32)kJmol-12.303RT) for the slow pathway, andlogDm2s-1=-5.4(±0.7)+(-321(±20)kJmol-12.303RT) for the fast pathway. We interpret the two pathways as representing diffusion following vacancy and inter-stitial mechanisms, respectively. Regardless, our new data suggest that the slow mechanism is prevalent in garnet with natural compositions, and thus is likely to control the retentivity of oxygen isotopic signatures in natural samples. The diffusivity of oxygen is similar to Fe-Mn diffusivity in garnet at 1000–1100 °C and Ca diffusivity at 850 °C. However, the activation energy for O diffusion is larger, leading to lower diffusivities at P-T conditions characterizing crustal metamorphism. Therefore, original O isotopic signatures can be retained in garnets showing major element zoning partially re-equilibrated by diffusion, with the uncertainty caveat of extrapolating the experimental data to lower temperature conditions.

Geochemistry & Geophysics↗
NASA NTRS1977

The design of an Fe-12Mn-O.2Ti alloy steel for low temperature use

An investigation was made to improve the low temperature mechanical properties of Fe-8 approximately 12% Mn-O 2Ti alloy steels. A two-phase(alpha + gamma) tempering in combination with cold working or hot working was identified as an effective treatment. A potential application as a Ni-free cryogenic steel was shown for this alloy. It was also shown that an Fe-8Mn steel could be grain-refined by a purely thermal treatment because of its dislocated martensitic structure and absence of epsilon phase. A significant reduction of the ductile-brittle transition temperature was obtained in this alloy. The nature and origin of brittle fracture in Fe-Mn alloys were also investigated. Two embrittling regions were found in a cooling curve of an Fe-12Mn-O 2Ti steel which was shown to be responsible for intergranular fracture. Auger electron spectroscopy identified no segregation during solution-annealing treatment. Avoiding the embrittling zones by controlled cooling led to a high cryogenic toughness in a solution-annealed condition.

Hwang, S. K.↗
NASA NTRS2007

Processes in Early Planetesimals: Evidence from Ureilite Meteorites

Ureilites are primitive ultramafic achondrites composed largely of olivine and pigeonite, with minor augite, carbon, sulphide and metal. They represent very early material in the history of the Solar System and form a bridge between undifferentiated chondrites and fully differentiated asteroids. They show a mixture of chemical characteristics, some of which are considered to be nebula-derived (e.g. a negative correlation between Mg/Fe and Delta O-17 that resembles that of the ordinary chondrites but at lower Delta O-17 values) whereas others have been imposed by asteroidal differentiation. Carbon isotope data show a striking negative correlation of delta C-13 values with mg# in olivine. delta C-13 also correlates positively with Delta O-17, and therefore this isotopic variation was probably also nebula-derived. Thus, oxygen and carbon isotope compositions and Fe-Mg systematics of each monomict ureilite were established before differentiation processes began. Heated by decay of short-lived radioactive isotopes, the ureilite asteroid started to melt. Metal and sulphide would have melted first, forming a Fe-S eutectic liquid, which removed chalcophile elements and incompatible siderophile elements, and basaltic melts that removed Al, Ca and the LREE. Several elements show different abundances and/or correlations with Fo content in olivine, e.g. carbon shows a positive correlation in ferroan ureilites, and a weak or even negative correlation in more magnesian compositions. HSE such as Os and Ir also show different distributions, i.e. ureilites with Fo < 82 have very scattered Os and Ir concentrations, which reach high values, whereas ureilites with Fo > 82 tend to have much less scattered and overall lower Os and Ir abundances. A similar change in elemental behaviour is shown by the Fe-Mn relations in ureilitic olivines: those with Fo contents < 85 show a good negative correlation, whereas those with Fo > 85 show much greater scatter. This suggests that a major change affected the parent body at a time when melting had reached relatively magnesian bulk compositions. We consider that this event may have been a hit and run collision in which the ureilite parent body collided with a larger object. During the collision, the ureilite mantle broke up catastrophically but re-accreted in a jumbled state around the still-intact core. Mg-rich basaltic melts that were in the process of being formed at the time of break-up were retained in part as melt clasts that re-accreted to the regolith and are found in polymict ureilites.

Mittlefehldt, David W.↗
NASA NTRSDate not supplied

Ryugu-Like Phyllosilicate Clast from A Giant Cluster IDP of Probable Cometary Origin: Evidence for Material Exchange Between Asteroidal and Cometary Regions

The presence of hydrous minerals in comets is currently an open question. They were commonly produced inside primitive meteorite parent bodies but apparently not inside the active comets that never contained liquid water. Despite examination of hundreds of particles returned from the Jupiter Family comet Wild 2 by the Stardust(SD) spacecraft, no phyllosilicates have yet been found. Near IR spectra obtained by the Rosetta spacecraft of short-period comet 67P Churyumov-Gerasimenko (67P CG) similarly did not reveal the presence of phyllosilicate minerals. IR spectral features in ejecta from comet Temple 1were interpreted as hydrated minerals but this match is controversial. Studies of a giant cluster interplanetary dust particle (IDP) have demonstrated that the IDP has a large number of chemical and physical properties consistent with its derivation from a comet including 1) its porous aggregate morphology similar to fragile aggregate particles imaged from comet 67P CG, 2) an unequilibrated mineral assemblage, 3) mineral isotopic compositions similar to like minerals in comet Wild 2, 4) uncorrelated Fe-Mn ratios of olivines that mimic those from Wild 2, 5) high presolar silicate abundance [8] and 6) Kool grains which are observed in comet Wild 2 but not in chondrites. Our examination of 70+>5 μm fragments from the IDP have shown that it is overwhelmingly composed of anhydrous silicates. We have observed, however, a 5 x 15 μm porous aggregate fragment (LT10), which contains a rare phyllosilicate clast encased in anhydrous mineral and rock fragments. We conducted detailed TEM and O isotopic analyses of this particle to constrain its origin.

D J Joswiak↗
DOE OSTI2023

High-Strength, High-Ductility, High Entropy Alloys with High-Efficiency Native Oxide Solar Absorbers for Concentrating Solar Power Systems

This EPSCoR Project has been investigating the synergy between the excellent high-temperature mechanical behavior of FeMnNiAlCr high entropy alloys (HEA) and the high solar absorptance of their native oxides for high efficiency concentrated solar thermal power (CSP) systems working at >700°C. While HEAs have attracted substantial interest in recent years, most investigations have focused on their applications as structural materials rather than functional materials. This EPSCoR project discovered that FeMnNiAlCr HEAs can potentially be applied synergistically as both a structural and functional material for high-efficiency concentrating solar thermal power (CSP) systems working at >700°C. The HEA itself would be used in high-temperature tubing to carry molten salts or supercritical CO 2 , while its surface oxide would act as a high-efficiency solar thermal absorber. With Fe and Mn being the major components in these HEAs (adding up to ~70 at.% of the alloy), these materials are much more cost-effective than the Ni-based superalloys currently being investigated for high-temperature CSP systems. Through this research, these Fe-Mn based HEAs have demonstrated yield strengths 2-3x greater than that of stainless steel at 700°C and a creep lifetime >800 h at 700ºC under a typical CSP tubing mechanical load of 35 MPa. Their Mn-rich surface oxides maintain a high optical-to-thermal conversion efficiency of ~87% under 1000x solar concentration ratio for 20 simulated day-night thermal cycles between 750ºC and room temperature. In preliminary corrosion studies, these HEAs have sustained immersion in unpurified bromide molten salts for 14 days at 750°C with <2% weight loss, in contrast to 70% weight loss from a 316 stainless steel reference. The simultaneous achievement of promising mechanical, optical, and thermochemical properties in this FeMnNiAlCr system opens the door to new applications of HEAs in solar energy harvesting. Partnerships with Ames Laboratory and Oak Ridge National Laboratory (ORNL) also advanced our understanding of the fundamental structure-property relationships through atomic scale material characterization and first-principles computational modeling. The key research results in this project can potentially be extended to other HEAs and their native oxides. In terms of applications, the proposed FeMnNiAlCr HEA/native oxide system could potentially exceed the mechanical and the optical performance of existing tubing and solar coating materials under EERE’s CSP program at lower cost, which also aligns well with the EPSCoR Science and Technology strategies of New Hampshire in boosting the deployment of renewable energy.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Mn3Fe by Materials Project

Mn3Fe crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to ten Mn and two equivalent Fe atoms to form MnMn10Fe2 cuboctahedra that share corners with four equivalent MnMn10Fe2 cuboctahedra, corners with eight equivalent FeMn10Fe2 cuboctahedra, edges with four equivalent FeMn10Fe2 cuboctahedra, edges with twenty MnMn10Fe2 cuboctahedra, faces with six equivalent FeMn10Fe2 cuboctahedra, and faces with twelve MnMn10Fe2 cuboctahedra. There are eight shorter (2.52 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Fe bond lengths are 2.53 Å. In the second Mn site, Mn is bonded to eight Mn and four equivalent Fe atoms to form distorted MnMn8Fe4 cuboctahedra that share corners with twelve MnMn8Fe4 cuboctahedra, edges with eight equivalent FeMn10Fe2 cuboctahedra, edges with sixteen MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.56 Å. All Mn–Fe bond lengths are 2.50 Å. In the third Mn site, Mn is bonded to eight Mn and four equivalent Fe atoms to form distorted MnMn8Fe4 cuboctahedra that share corners with twelve MnMn8Fe4 cuboctahedra, edges with eight equivalent FeMn10Fe2 cuboctahedra, edges with sixteen MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.54 Å. All Mn–Fe bond lengths are 2.50 Å. Fe is bonded to ten Mn and two equivalent Fe atoms to form FeMn10Fe2 cuboctahedra that share corners with four equivalent FeMn10Fe2 cuboctahedra, corners with eight equivalent MnMn10Fe2 cuboctahedra, edges with four equivalent FeMn10Fe2 cuboctahedra, edges with twenty MnMn10Fe2 cuboctahedra, faces with four equivalent FeMn10Fe2 cuboctahedra, and faces with fourteen MnMn10Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe by Materials Project

FeMn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to four equivalent Mn and eight equivalent Fe atoms to form MnMn4Fe8 cuboctahedra that share corners with twelve equivalent MnMn4Fe8 cuboctahedra, edges with eight equivalent MnMn4Fe8 cuboctahedra, edges with sixteen equivalent FeMn8Fe4 cuboctahedra, faces with eight equivalent FeMn8Fe4 cuboctahedra, and faces with ten equivalent MnMn4Fe8 cuboctahedra. All Mn–Mn bond lengths are 2.46 Å. All Mn–Fe bond lengths are 2.46 Å. Fe is bonded to eight equivalent Mn and four equivalent Fe atoms to form FeMn8Fe4 cuboctahedra that share corners with twelve equivalent FeMn8Fe4 cuboctahedra, edges with eight equivalent FeMn8Fe4 cuboctahedra, edges with sixteen equivalent MnMn4Fe8 cuboctahedra, faces with eight equivalent MnMn4Fe8 cuboctahedra, and faces with ten equivalent FeMn8Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe4 by Materials Project

MnFe4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mn is bonded in a 8-coordinate geometry to four equivalent Fe atoms. All Mn–Fe bond lengths are 2.44 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Mn and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7Fe3 by Materials Project

Mn7Fe3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.59 Å. There are a spread of Mn–Fe bond distances ranging from 2.43–2.56 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.62 Å. There are a spread of Mn–Fe bond distances ranging from 2.44–2.55 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.60 Å. There are a spread of Mn–Fe bond distances ranging from 2.47–2.57 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.61 Å. There are a spread of Mn–Fe bond distances ranging from 2.42–2.57 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Fe atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Fe bond distances ranging from 2.41–2.57 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Fe atoms. The Mn–Mn bond length is 2.58 Å. There are a spread of Mn–Fe bond distances ranging from 2.45–2.57 Å. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to nine Mn and three Fe atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Mn–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mn and three Fe atoms to form a mixture of distorted face and corner-sharing FeMn9Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.28–2.31 Å. In the second Fe site, Fe is bonded to ten Mn and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing FeMn10Fe2 cuboctahedra. In the third Fe site, Fe is bonded to eleven Mn and one Fe atom to form a mixture of distorted face and corner-sharing FeMn11Fe cuboctahedra.

36 MATERIALS SCIENCE↗