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DOE OSTI2021

Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn 2 Sb 5 ] 3-

Heterometallic clusters have attracted broad interests in the synthetic chemistry due to their various coordination modes and potential applications in heterogeneous catalysis. Here we report the synthesis, experimental, and theoretical characterizations of four ternary clusters ([M 2 (CO) 6 Sn 2 Sb 5 ] 3- (M = Cr, Mo), and [(MSn 2 Sb 5 ) 2 ] 4- , (M = Cu, Ag)) in the process of capturing the hypho - [Sn 2 Sb 5 ] 3- in ethylenediamine (en) solution. We show that the coordination of the binary anion to transition-metal ions or fragments provides additional stabilization due to the formation of locally σ-aromatic units, producing a spherical aromatic shielding region in the cages. While in the case of [Mo 2 (CO) 6 Sn 2 Sb 5 ] 3- stabilization arises from locally σ-aromatic three-centre and five-centre two-electron bonds, aromatic islands in [(AgSn 2 Sb 5 ) 2 ] 4- and [(CuSn 2 Sb 5 ) 2 ] 4- render them globally antiaromatic. This work describes the coordination chemistry of the versatile building block [Sn 2 Sb 5 ] 3- , thus providing conceptual advances in the field of metal-metal bonding in clusters.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaSn2Bi by Materials Project

BaSn2Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Sn and five Bi atoms to form BaSn7Bi5 cuboctahedra that share corners with nine BaSn7Bi5 cuboctahedra and faces with seven BaSn5Bi7 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.64–3.68 Å. There are a spread of Ba–Bi bond distances ranging from 3.66–3.71 Å. In the second Ba site, Ba is bonded to five Sn and seven Bi atoms to form BaSn5Bi7 cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.74 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–3.72 Å. In the third Ba site, Ba is bonded to eleven Sn and one Bi atom to form distorted BaSn11Bi cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.69 Å. The Ba–Bi bond length is 3.67 Å. In the fourth Ba site, Ba is bonded to nine Sn and three Bi atoms to form a mixture of distorted corner and face-sharing BaSn9Bi3 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.67–3.71 Å. There are two shorter (3.67 Å) and one longer (3.69 Å) Ba–Bi bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.04 Å) and two longer (3.35 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.50 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.37 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sn–Bi bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.02 Å) and two longer (3.46 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba, five Sn, and one Bi atom. There are one shorter (3.03 Å) and one longer (3.47 Å) Sn–Sn bond lengths. The Sn–Bi bond length is 3.51 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted square co-planar geometry to four Ba and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Yb3CoSn6 by Materials Project

Yb3CoSn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Yb–Co bond lengths are 3.55 Å. There are a spread of Yb–Sn bond distances ranging from 3.22–3.64 Å. In the second Yb site, Yb is bonded in a 11-coordinate geometry to one Co and ten Sn atoms. The Yb–Co bond length is 3.15 Å. There are a spread of Yb–Sn bond distances ranging from 3.19–3.34 Å. Co is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.51–2.58 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Yb, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Yb and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Yb and two equivalent Co atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Co, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Understanding the Surface Structure and Catalytic Activity of SnO x /Au(111) Inverse Catalysts for CO 2 and H 2 Activation

Carbon dioxide hydrogenation is a promising approach for the reduction of greenhouse gas pollution via the production of fuels and high-value chemicals utilizing C1 chemistry. In this process, the activation of nonpolar molecules, CO 2 and H 2 , at mild conditions is challenging. In this study, we report a well-defined inverse SnO x /Au(111) catalyst that shows the ability to activate both CO 2 and H 2 at room temperature. Scanning tunneling microscopy (STM) and ambient pressure X-ray photoemission spectroscopy (AP-XPS) are combined to understand the surface structure, growth mode, chemical state, and activity of SnO x /Au(111) surfaces. Nanostructures of SnO x at the sub-monolayer level were prepared by depositing Sn on Au(111) followed by O 2 oxidation. For the as-prepared SnO x /Au(111), two-dimensionally formed SnO x thin films on a Au(111) substrate were observed with STM of two different moieties, discernible based on their height: clusters (~0.4 Å) and nanoparticles (NPs, 1–2.5 Å), which are assigned to Sn–Au alloys and SnO x , respectively, in corroboration with XPS analysis. Furthermore, SnO x /Au(111) was annealed under UHV to test its thermal stability. Upon annealing at 400–600 K, a disappearance of SnO x NPs and reappearance of highly dispersed Sn clusters were clearly noticeable from the STM and XPS results, identifying the thermal decomposition of SnO x and subsequent formation of Sn–Au alloys on the surface due to the recombination of Sn clusters with Au. We investigated the reactivity of the SnO x /Au(111) surfaces toward CH 4 , CO 2 , and H 2 . The SnO x /Au(111) surfaces have excellent CO 2 and H 2 activation abilities even at room temperature with negligible reactivity for methane activation. Our AP-XPS results show that H 2 can be activated on the SnO x NPs by the reduction to Sn. For CO 2 , the activation and further dissociation are identified by a reoxidation of Sn with newly formed Sn–O bonds and the formation of surface carbon. Therefore, we propose that SnO x is a potential catalyst or additive to achieve CO 2 hydrogenation under mild conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4CoSn3(PO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Co3Sn(PO4)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd2Sn5 by Materials Project

Nd2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Sn atoms to form a mixture of corner and face-sharing NdSn12 cuboctahedra. There are a spread of Nd–Sn bond distances ranging from 3.30–3.42 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.27–3.59 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Nd and six Sn atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nd and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm2Sn5 by Materials Project

Sm2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sn atoms to form a mixture of corner and face-sharing SmSn12 cuboctahedra. There are a spread of Sm–Sn bond distances ranging from 3.28–3.40 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.25–3.56 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Sn atoms. There are four shorter (3.28 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Sm and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Screening of Cu-Based Catalysts for Selective Methane to Methanol Conversion

Developing selective catalysts for methane conversion to added value chemicals has been considered as a promising approach for efficient utilization of abundant natural gas resources. Here, we present a descriptor-based screening for high methane conversion and methanol selectivity at the interfaces between metal oxide clusters and Cu 2 O/Cu(111) support (MO x /Cu 2 O/Cu(111), M = Mg, Fe, Co, Ni, Cu, Zn, Ti, Zr, Sn, Ce) on exposure to the mixture of CH 4 /O 2 /H 2 O. Wherein, the activation energy of direct methane to methanol conversion, *OH + *CH 4 → *CH 3 OH + *H, and the ratio for adsorption energy of oxygen and water, E ads (O 2 )/E ads (H 2 O), are identified as the effective descriptor for methane conversion and methanol selectivity, respectively. Finally, by providing an exceptional oxygen and hydroxyl sites with high-lying O 2p states, the MgO/Cu 2 O/Cu(111) catalyst is found to be the most promising system among the systems studied, being able to provide the highest methane conversion with high methanol selectivity.

03 NATURAL GAS↗

DOE OSTI2021

Highly efficient, rapid, and concurrent removal of toxic heavy metals by the novel 2D hybrid LDH–[Sn 2 S 6 ]

According to a United Nations report, by 2050 nearly six billion people worldwide will suffer from clean water scarcity. This is mostly because of the exponential proliferation of world population, urbanization, industrialization, and water pollution. Heavy metals are common water pollutants that can pose grave public health consequences. Existing water purification systems are lack of materials that have the potential for quick, simultaneous, efficient, and cost-efficient removal of numerous toxic metals from wastewater. Here, in this work, we report the design and synthesis of an economically viable Layered Double Hydroxides - Stannic Sulfide, LDH–[Sn 2 S 6 ] that exhibits a rapid, efficient, selective, and concurrent removal of Cu 2+ , Ag + , Cd 2+ , Pb 2+ , and Hg 2+ from parts per million (ppm) level to below 5 parts per billion (ppb) satisfying World Health Organization’s (WHO) safe drinking water limit. Moreover, LDH–[Sn 2 S 6 ] shows exceptionally high removal efficiencies of the above metals in acidic, neutral, and basic conditions. LDH–[Sn 2 S 6 ] also demonstrates enormous sorption capacities of 378, 978, 332, 579, and 666 mg/g for Cu 2+ , Ag + , Cd 2+ , Pb 2+ , and Hg 2+ , respectively. Remarkably, LDH–[Sn 2 S 6 ] displays extraordinary tolerance to the concentrations of Na + , Ca 2+ , Mg 2+ , Cl - , CO 3 2– , NO 3 – ,and SO 4 2- , and other constituents in tap and river water, it efficiently sequestrates Cu 2+ , Ag + , Cd 2+ , Pb 2+ , and Hg 2+ from ppm to safe drinking water levels in minutes. LDH–[Sn 2 S 6 ] shows pseudo-second-order sorption kinetics suggesting chemisorption adsorption mechanism involving M–S bonding. Altogether, the regeneratable LDH–[Sn 2 S 6 ] becomes an exceptional material that shows ultrahigh removal, unprecedented selectivity, rapid adsorption kinetics, wide pH stability, and a massive adsorption capacity. The integration of these features places LDH–[Sn 2 S 6 ] at the top of all adsorbents known to date and thus could be used for wastewater purifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Alkali Cation-Mediated Modulation of CO 2 Reduction Activity on Tin Electrodes in [EMIM][BF 4 ]/H 2 O Electrolytes

The development of efficient CO 2 reduction technologies hinges upon a thorough understanding of the intricate interplay between solution cations and the characteristics of the electrode surface. Recently, ionic liquids (ILs) have emerged as promising electrolytes for the CO 2 reduction reaction. However, the effect of alkali cations on the electrochemical CO 2 reduction (CO 2 R) reaction remains unclear in ILs. Here, in this report, we studied alkali cation effects by assessing the electrocatalytic CO 2 R activity with the IL 1-ethyl-3-methylimidazolium tetrafluoroborate, [EMIM][BF 4 ], in water with alkali metal co-cations (i.e., Li + , Na + , and K + ) using a polycrystalline Sn catalyst. Contrary to previous findings in purely aqueous media with inorganic cations, where alkali cations strongly enhance CO 2 R via pH modulation and strengthening of interfacial electric fields, alkali cations in electrolytes containing the IL [EMIM][BF4] negatively impact CO 2 R activity on Sn electrodes. These results were attributed to the larger radius and higher concentration of the IL organic cation [EMIM] + that mitigates the impact of alkali cations. These findings highlight the complex interplay between IL cations and alkali metals in shaping CO 2 R performance.

Chemistry↗

DOE OSTI2020

Materials Data on LaSn2 by Materials Project

LaSn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.26–3.63 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on USn2 by Materials Project

USn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of U–Sn bond distances ranging from 3.18–3.42 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent U atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Decagonal Sn clathrate on d-Al-Ni-Co

Decagonal quasiperiodic ordering of Sn thin films on d-Al-Ni-Co is shown based on scanning tunneling microscopy (STM), low-energy electron diffraction, and density functional theory (DFT). Interestingly, the decagonal structural correlations are partially retained even up to a large film thickness of 10 nm grown at 165±10K. The nucleation centers called “Sn white flowers” identified by STM at submonolayer thickness are recognized as valid patches of the decagonal clathrate structure with low adsorption energies of these motifs. Due to the excellent lattice matching (to within 1%) between columns of Sn dodecahedra in the clathrate structure and pentagonal motifs at the d-Al-Ni-Co surface, the interfacial energy favors clathrate over the competing Sn crystalline forms. DFT study of the Sn/Al-Ni-Co composite model shows good mechanical stability, as shown by the work of separation of Sn from Al-Ni-Co slab that is comparable to the clathrate self-separation energy. Finally, the relaxed surface terminations of the R 2 T 4 clathrate approximant are in self-similarity correspondence with the motifs observed in the STM images from monolayer to the thickest Sn film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Materials Data on CuHgC4(SN)4 by Materials Project

CuHgC4(NS)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four N3- and two equivalent S2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–N bond length. Both Cu–S bond lengths are 3.05 Å. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.57–3.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, 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 1.64 Å. In the second C4+ site, 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. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu2+, one Hg2+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La3Sn7 by Materials Project

La3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.31–3.59 Å. In the second La site, La is bonded to twelve Sn atoms to form a mixture of corner and face-sharing LaSn12 cuboctahedra. There are a spread of La–Sn bond distances ranging from 3.31–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La atoms. In the fourth Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdSn2 by Materials Project

NdSn2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.26–3.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.23 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd3Sn7 by Materials Project

Nd3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.29–3.59 Å. In the second Nd site, Nd is bonded to twelve Sn atoms to form a mixture of corner and face-sharing NdSn12 cuboctahedra. There are a spread of Nd–Sn bond distances ranging from 3.22–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and six Sn atoms. There are four shorter (3.22 Å) and two longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.04 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a square co-planar geometry to four equivalent Nd and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗