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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Advancing the Performance of Lithium-Rich Oxides in Concert with Inherent Complexities: Domain-Selective Substitutions

Historically, modifications to Li- and Mn-rich (LMR) cathodes have been studied in relation to their efficacy in solving challenges such as oxygen loss and voltage fade, which are inherent to the activation process of these electrodes. However, even in the presence of these phenomena, well-optimized LMR cathodes show considerable promise as earth-abundant options, particularly if other barriers to implementation can be overcome or mitigated. As the complex mechanisms of LMR electrodes are known to stem from the local, chemical inhomogeneities that define the nanocomposite domain nature of these oxides, strategies aimed at manipulating the performance of activated electrodes, irrespective of voltage fade, through domain-selective modifications, could prove instructive. In this work, we use a novel synthesis process aimed at influencing the site occupancy of substituted Sn 4+ , as an example 4+ cation, into a Co-free Li 1.13 Mn 0.57(1–x) Sn 0.57x Ni 0.3 O 2 LMR oxide. We show that Sn 4+ can be selectively substituted into Li-rich environments. The consequences are revealed to be both chemical and morphological, and the domain-selective doping strategy provides a knob for directed control of the low state-of-charge impedance behavior. In conclusion, these results reveal new clues and insights with respect to further advancing the practical relevance of LMR cathode particles and electrodes.

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

Materials Data on CoSn2 by Materials Project

CoSn2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Co is bonded in a 10-coordinate geometry to two equivalent Co and eight equivalent Sn atoms. Both Co–Co bond lengths are 2.74 Å. All Co–Sn bond lengths are 2.74 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Co2Sn by Materials Project

Tm6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.67 Å) and one longer (3.10 Å) Tm–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.29 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.90 Å) and one longer (3.09 Å) Tm–Co bond lengths. There are one shorter (3.17 Å) and one longer (3.59 Å) Tm–Sn bond lengths. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.70 Å) and two longer (2.85 Å) Tm–Co bond lengths. The Tm–Sn bond length is 3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Tm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.25 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tm atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Co2Sn by Materials Project

Lu6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.70 Å) and one longer (3.07 Å) Lu–Co bond lengths. There are one shorter (3.03 Å) and one longer (3.24 Å) Lu–Sn bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.85 Å) and one longer (3.11 Å) Lu–Co bond lengths. There are one shorter (3.14 Å) and one longer (3.55 Å) Lu–Sn bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.67 Å) and two longer (2.80 Å) Lu–Co bond lengths. The Lu–Sn bond length is 3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Lu atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SnSe)3 by Materials Project

Co2(SnSe)3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Se atoms to form CoSn3Se3 octahedra that share corners with six CoSn3Se3 octahedra, corners with four equivalent SnCo2Se2 tetrahedra, and corners with four equivalent SeCo2Sn2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Co–Sn bond distances ranging from 2.51–2.54 Å. There are one shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Se atoms to form corner-sharing CoSn3Se3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. All Co–Sn bond lengths are 2.52 Å. All Co–Se bond lengths are 2.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two Co and two equivalent Se atoms to form distorted SnCo2Se2 tetrahedra that share corners with four equivalent CoSn3Se3 octahedra, corners with two equivalent SnCo2Se2 tetrahedra, corners with four equivalent SeCo2Sn2 tetrahedra, and an edgeedge with one SnCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are one shorter (2.75 Å) and one longer (2.94 Å) Sn–Se bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Se atoms. There are one shorter (2.76 Å) and one longer (2.93 Å) Sn–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Se site, Se is bonded to two Co and two equivalent Sn atoms to form distorted SeCo2Sn2 tetrahedra that share corners with four equivalent CoSn3Se3 octahedra, corners with two equivalent SeCo2Sn2 tetrahedra, corners with four equivalent SnCo2Se2 tetrahedra, and an edgeedge with one SeCo2Sn2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCo4Sn by Materials Project

UCo4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent Sn atoms. All U–Co bond lengths are 2.90 Å. All U–Sn bond lengths are 3.03 Å. Co is bonded to three equivalent U, six equivalent Co, and three equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co6Sn3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.50 Å) Co–Co bond lengths. All Co–Sn bond lengths are 2.89 Å. Sn is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoSn4 by Materials Project

FeCoSn4 is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to two equivalent Co and eight equivalent Sn atoms. Both Fe–Co bond lengths are 2.73 Å. All Fe–Sn bond lengths are 2.74 Å. Co is bonded in a distorted q6 geometry to two equivalent Fe and eight equivalent Sn atoms. All Co–Sn bond lengths are 2.74 Å. Sn is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCoSn2 by Materials Project

TaCoSn2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Co and ten Sn atoms. All Ta–Co bond lengths are 2.91 Å. There are four shorter (2.91 Å) and six longer (3.36 Å) Ta–Sn bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Sn atoms. All Co–Sn bond lengths are 2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ta and four equivalent Sn atoms to form distorted edge-sharing SnTa4Sn4 tetrahedra. All Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Ta, four equivalent Co, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co21(SnB3)2 by Materials Project

Co21(B3Sn)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to three equivalent B and one Sn atom. All Co–B bond lengths are 2.07 Å. The Co–Sn bond length is 2.48 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.11 Å. B is bonded in a 8-coordinate geometry to eight Co atoms. Sn is bonded in a distorted tetrahedral geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrochemistry in the Large Tunnels of Lithium Postspinel Compounds

Lithium spinels (Li MM 'O 4 ) are an important class of mixed-cation materials that have found uses in batteries, catalysis, and optics. Postspinels are a series of related framework structures with the AMM 'O 4 host composition that are formed with larger A -site cations, typically under high pressure. Postspinels have one-dimensional tunnel structures with pores that are larger than those in spinel and triangular in cross-section, but they are relatively unexplored as intercalation electrodes. While lithium postspinels have been previously found to be thermodynamically stable only at high pressures, we have identified a synthetic pathway that produces the lithium-containing materials at ambient pressure using an ion-exchange process from the corresponding sodium postspinels. Here, in this work, we report the synthesis and a survey of the electrochemical properties of 10 new lithium CaFe 2 O 4 -type postspinel compounds where M = Mn 3+ , V 3+ , Cr 3+ , Rh 3+ , Fe 2+ , Mg 2+ , Co 2+ and M ' = Ti 4+ and/or Sn 4+ . Although complete delithiation is not achieved during electrochemical cycling, many of the lithium postspinels have substantial charge storage capacity in Li battery cells owing to the ability of the large framework tunnels to accommodate more than one lithium ion per formula unit. Multiple redox couples are accessed for LiMnSnO 4 , Li 0.96 Mn 0.96 Sn 1.04-x Ti x O 4 , Li 0.96 V 0.96 Ti 1.04 O 4 , Li 0.96 Cr 0.96 Ti 1.04 O 4 , and LiFe 0.5 Ti 1.5 O 4 . Compositions with moderate or poor lithium cyclability are also discussed for comparison. Redox mechanisms and trends are identified by comparing this new redox-active framework to related spinels, ramsdellites, and 'Na 0.44 MnO 2 ' structures, and from density functional theory (DFT) electronic structures. Operando diffraction shows complex structural responses to lithium insertion and extraction in this postspinel framework. A DFT framework was proposed to identify promising lithium postspinel phases that could be accessed metastably under ambient pressure conditions and to assess their stability to lithium insertion and extraction. This work suggests that CaFe 2 O 4 -type hosts are a promising new class of lithium-ion energy storage materials.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on SnH8(CO)4 by Materials Project

SnH8(CO)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnH8(CO)4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to two C+0.50- and four O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Sn–C bond lengths. There are two shorter (2.30 Å) and two longer (2.32 Å) Sn–O bond lengths. There are three inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+0.50- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C+0.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(SnS)2 by Materials Project

Co3Sn2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co is bonded in a distorted linear geometry to four Sn and two equivalent S atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Co–Sn bond lengths. Both Co–S bond lengths are 2.16 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Co and two equivalent S atoms to form SnCo6S2 hexagonal bipyramids that share corners with six equivalent SnCo6S2 hexagonal bipyramids and edges with six equivalent SnCo6 cuboctahedra. Both Sn–S bond lengths are 2.89 Å. In the second Sn site, Sn is bonded to six equivalent Co atoms to form distorted SnCo6 cuboctahedra that share corners with six equivalent SnCo6 cuboctahedra and edges with six equivalent SnCo6S2 hexagonal bipyramids. S is bonded in a 4-coordinate geometry to three equivalent Co and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7Co6Sn23 by Materials Project

Er7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Er–Co bond lengths are 3.17 Å. There are a spread of Er–Sn bond distances ranging from 3.08–3.41 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Er–Co bond lengths are 3.43 Å. There are six shorter (3.35 Å) and six longer (3.38 Å) Er–Sn bond lengths. Co is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Er, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three Er, two equivalent Co, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Er, one Co, and one Sn atom. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Er and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Er and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoHgC4(SN)4 by Materials Project

CoHgC4(NS)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Co–N bond lengths are 1.91 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Co2Sn by Materials Project

Er6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.73 Å) and two longer (2.83 Å) Er–Co bond lengths. The Er–Sn bond length is 3.39 Å. In the second Er site, Er is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.78 Å) and one longer (3.11 Å) Er–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.33 Å) Er–Sn bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.89 Å) and one longer (3.26 Å) Er–Co bond lengths. There are one shorter (3.21 Å) and one longer (3.58 Å) Er–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.25 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Er atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Manganese and Vanadium Co-Exposure Induces Severe Neurotoxicity in the Olfactory System: Relevance to Metal-Induced Parkinsonism

Chronic environmental exposure to toxic heavy metals, which often occurs as a mixture through occupational and industrial sources, has been implicated in various neurological disorders, including Parkinsonism. Vanadium pentoxide (V 2 O 5 ) typically presents along with manganese (Mn), especially in welding rods and high-capacity batteries, including electric vehicle batteries; however, the neurotoxic effects of vanadium (V) and Mn co-exposure are largely unknown. In this study, we investigated the neurotoxic impact of MnCl 2 , V 2 O 5 , and MnCl 2 -V 2 O 5 co-exposure in an animal model. C57BL/6 mice were intranasally administered either de-ionized water (vehicle), MnCl 2 (252 µg) alone, V 2 O 5 (182 µg) alone, or a mixture of MnCl 2 (252 µg) and V 2 O 5 (182 µg) three times a week for up to one month. Following exposure, we performed behavioral, neurochemical, and histological studies. Our results revealed dramatic decreases in olfactory bulb (OB) weight and levels of tyrosine hydroxylase, dopamine, and 3,4-dihydroxyphenylacetic acid in the treatment groups compared to the control group, with the Mn/V co-treatment group producing the most significant changes. Interestingly, increased levels of α-synuclein expression were observed in the substantia nigra (SN) of treated animals. Additionally, treatment groups exhibited locomotor deficits and olfactory dysfunction, with the co-treatment group producing the most severe deficits. The treatment groups exhibited increased levels of the oxidative stress marker 4-hydroxynonenal in the striatum and SN, as well as the upregulation of the pro-apoptotic protein PKCδ and accumulation of glomerular astroglia in the OB. The co-exposure of animals to Mn/V resulted in higher levels of these metals compared to other treatment groups. Taken together, our results suggest that co-exposure to Mn/V can adversely affect the olfactory and nigral systems. These results highlight the possible role of environmental metal mixtures in the etiology of Parkinsonism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

How correlations change the magnetic structure factor of the kagome Hubbard model

The kagome Hubbard model (KHM) is a paradigmatic example of a frustrated two-dimensional model. While its strongly correlated regime, described by a Heisenberg model, is of topical interest due to its enigmatic prospective spin-liquid ground state, the weakly and moderately correlated regimes remain largely unexplored. Motivated by the rapidly growing number of metallic kagome materials (e.g., Mn 3 Sn, Fe 3 Sn 2 , FeSn, Co 3 Sn 2 S 2 , Gd 3 Ru 4 Al 12 , and AV 3 Sb 5 with A = K, Rb, Cs), here we study the respective regimes of the KHM by means of three complementary numerical methods: the dynamical mean-field theory, the dynamical vertex approximation, and determinant quantum Monte Carlo. In contrast to the archetypal square lattice, we find no tendencies toward magnetic ordering, as magnetic correlations remain short-range. Nevertheless, the magnetic correlations undergo a remarkable crossover as the system approaches the metal-to-insulator transition. The Mott transition itself does not affect the magnetic correlations. Our equal-time and dynamical structure factors can be used as a reference for inelastic neutron scattering experiments on the growing family of metallic kagome materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Mn2CoSn by Materials Project

Mn2CoSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Sn atoms to form distorted edge-sharing MnMn4Sn4 tetrahedra. All Mn–Mn bond lengths are 2.66 Å. All Mn–Sn bond lengths are 2.66 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Co, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.66 Å. All Mn–Sn bond lengths are 3.07 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Co–Sn bond lengths are 2.66 Å. Sn is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Co atoms.

36 MATERIALS SCIENCE↗