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DOE OSTI2020

Materials Data on Zn36Ga5Ni8 by Materials Project

Ni8Zn36Ga5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Zn and three equivalent Ga atoms to form face-sharing NiZn9Ga3 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.54–2.70 Å. All Ni–Ga bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to nine Zn and one Ga atom. There are three shorter (2.51 Å) and six longer (2.53 Å) Ni–Zn bond lengths. The Ni–Ga bond length is 2.69 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni, eight Zn, and one Ga atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.02 Å. The Zn–Ga bond length is 2.77 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to two equivalent Ni, nine Zn, and two equivalent Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.46–3.10 Å. Both Zn–Ga bond lengths are 2.62 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and four Zn atoms. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two Ni, four Zn, and one Ga atom. The Zn–Ga bond length is 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ni and six equivalent Zn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ni and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Zn3Ge by Materials Project

Eu2Zn3Ge crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to eight Zn and four equivalent Ge atoms. There are a spread of Eu–Zn bond distances ranging from 3.16–3.39 Å. There are two shorter (3.14 Å) and two longer (3.35 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to ten Zn and two equivalent Ge atoms. There are a spread of Eu–Zn bond distances ranging from 3.11–3.38 Å. There are one shorter (3.26 Å) and one longer (3.30 Å) Eu–Ge bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to six Eu, two equivalent Zn, and two equivalent Ge atoms. There are one shorter (2.66 Å) and one longer (2.87 Å) Zn–Zn bond lengths. Both Zn–Ge bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Eu and four Zn atoms. Both Zn–Zn bond lengths are 2.63 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to six Eu, two equivalent Zn, and two equivalent Ge atoms. There are one shorter (2.69 Å) and one longer (2.84 Å) Zn–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six Eu and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn35Cu17 by Materials Project

Cu17Zn35 is gamma-brass-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.54–2.85 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the fourth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.89 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.52–2.88 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.87 Å. In the seventh Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the eighth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.85 Å. In the ninth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.85 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to one Cu and eleven Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.54–2.74 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the fourteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the fifteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.63 Å. There are thirty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.75 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.77 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Cu and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the twelfth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the thirteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the fourteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.84 Å. In the seventeenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the eighteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.85 Å. In the nineteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.88 Å. In the twenty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are two shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-second Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.87 Å. In the twenty-third Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.65 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.83 Å. In the twenty-seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.87 Å. In the twenty-eighth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.85 Å. In the thirtieth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. Both Zn–Zn bond lengths are 2.85 Å. In the thirty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.86 Å. In the thirty-second Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fourth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fifth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Highly textured metal anodes for stable aqueous batteries: Fabrication and characterization

We report a purely mechanical “cold-compression flow” method for fabricating Zn, Sn, and In substrates with tunable crystallographic textures. Using textured Zn as a model system, we investigate Zn electrocrystallization and demonstrate correlated growth of crystalline films with correlation lengths from tens to hundreds of micrometers. At 5 milliamperes per square centimeter (mA/cm 2 ), capacities between 20 and 82 milliampere hours per square centimeter (mA·hour/cm 2 ) are achieved depending on substrate texture level. At higher currents (40 mA/cm 2 ), capacities reach up to 604 mA·hour/cm 2 . Rotating disk electrode studies show that dominantly (002) textured Zn substrates exhibit enhanced corrosion resistance and reduced interphase passivation. We introduce an effective Damköhler number (Da*) to concisely describe morphological evolution during electrocrystallization across substrates with different textures. High-texture (002) Zn substrates substantially enhance performance in high-capacity (~20 mA·hour/cm 2 ) symmetric Zn||Zn cells and full cells (Zn||δ-MnO 2 and Zn||I 2 ), enabling fast-charging and prolonged energy storage in coin and pouch rechargeable Zn battery formats.

Science & Technology - Other Topics↗
DOE OSTI2026

Entropy-defect synergy for dual luminescence mechanism in spinel: Time-resolved anti-counterfeiting and fingerprint visualization

Multimodal luminescent materials, while promising for anti-counterfeiting, often lack dynamic time-dependent responses and controllable spatial distribution, limiting their encryption capabilities in the spatiotemporal dimension. Here, this work presents a coordinated control strategy based on entropy and defect engineering, and uses a backpropagation (BP) neural network for material screening to successfully prepare spinel Mg 0.8 (Fe 0.04 Co 0.04 Ni 0.04 Cu 0.04 Zn 0.04 )Cr 2 O 4 (MgA 5 CO) phosphors with time-dependent dynamic luminescence behavior. This phosphor simultaneously activated the d-d transition luminescence (∼618 nm) derived from Co 2+ /Cr 3+ and the defect luminescence (∼398 nm) related to zinc vacancies (V Zn ) in a single-phase solid solution. The phosphor exhibits a time-dependent color evolution from pink to purple under fixed-wavelength excitation, due to the different excited-state dynamics and decay lifetimes associated with the d-d transition and defect luminescence. Structural characterization and spectral analysis confirmed the existence of V Zn and its significant role in defect luminescence process. The fluorescent and dynamic luminescent properties of entropy-based spinel oxide enable its use in advanced anti-counterfeiting applications like fingerprint recognition and color-changing dedicated anti-counterfeiting mark, showing promise in high-end and time-dynamic anti-counterfeiting fields. This research not only developed a new type of fluorescent dynamic anti-counterfeiting material, but also provided a new idea for constructing advanced optical functional materials with multiple luminescence mechanisms.

Defect project↗
DOE OSTI2020

Materials Data on Zn3Sn by Materials Project

Zn3Sn crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Zn and two equivalent Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.11 Å. There are one shorter (2.80 Å) and one longer (2.99 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to six Zn and three equivalent Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–3.37 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to six Zn and three equivalent Sn atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) Zn–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to eight Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Significance of the 'Insignificant': Non-covalent Interactions in CO 2 Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

With energy shortages and excessive CO 2 emissions driving climate change, converting CO 2 into high-value-added products offers a promising solution for carbon recycling. We investigate CO 2 reduction reactions (CO2RR) catalyzed by 10 single-atom catalysts (SACs), incorporating weak non-covalent interactions, specifically lone pair-π and H-π interactions. The SACs, consisting of transition metals coordinated by three carbon atoms in a defective graphene substrate (3C-TM, TM=Sc-Zn), leverage these interactions to influence the energy fluctuations of intermediates and the limiting potentials of CO 2 RR, without altering the overall reaction pathway. Further, our findings show that SACs based on early transition metals (Sc, Ti, V, Cr) can serve as catalysts for C 1 products, including HCOOH, HCHO, CH 3 OH, and CH 4 , while those based on Fe and Co are suitable for CO formation. Driving force analysis helps bridge theoretical results with experimental observations and propose a modified approach for assessing hydrogen evolution reactions (HER) competition. SACs based on Ni and Cu exhibit moderate HER tolerance, while early transition metals excel in selective CO 2 reduction. We also identify a linear scaling relationship between the free energies of *COOH and *CO. This study offers valuable insights for future experimental studies and large-scale computational screenings.

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

Materials Data on Ca2AlZn16 by Materials Project

Ca2Zn16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.49 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eighteen Zn and one Al atom. There are a spread of Ca–Zn bond distances ranging from 3.22–3.49 Å. The Ca–Al bond length is 3.16 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to three Ca, eight Zn, and one Al atom to form a mixture of distorted edge, corner, and face-sharing ZnCa3AlZn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. The Zn–Al bond length is 2.88 Å. In the second Zn site, Zn is bonded to three Ca and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.87 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. The Zn–Al bond length is 3.02 Å. In the fourth Zn site, Zn is bonded to two Ca, nine Zn, and one Al atom to form a mixture of edge, corner, and face-sharing ZnCa2AlZn9 cuboctahedra. The Zn–Zn bond length is 2.77 Å. The Zn–Al bond length is 2.79 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one Ca, twelve Zn, and one Al atom. The Zn–Al bond length is 2.68 Å. Al is bonded in a 2-coordinate geometry to one Ca and thirteen Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Fe3 by Materials Project

Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Zn bond distances ranging from 2.55–2.79 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. The Fe–Fe bond length is 2.58 Å. There are a spread of Fe–Zn bond distances ranging from 2.60–2.62 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.09 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.01 Å. In the fourth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and six Zn atoms. Both Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and seven Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and nine Zn atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Fe and nine Zn atoms. The Zn–Zn bond length is 2.61 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic excitations in the double-perovskite iridates La 2 M IrO 6 ( M = Co , Ni , and Zn ) mediated by 3 d – 5 d hybridization

By performing resonant inelastic x-ray scattering (RIXS) measurements at the Ir L 3 edge, we have investigated the low-energy elementary excitations in a series of double-perovskite iridate single crystals, La 2 MIrO 6 (M=Co,Ni,and Zn). Almost dispersionless magnetic excitations at ~42(6) meV and ~35(5) meV have been observed in crystals containing magnetic 3d ions, La 2 CoIrO 6 and La 2 NiIrO 6 , respectively. In contrast, this low-energy magnetic excitation is absent in La 2 ZnIrO 6 in which the 3d ions are nonmagnetic, suggesting the importance of 3d–5d hybridization in the magnetic properties of these double-perovskite iridates. Furthermore, the magnetic excitation is suppressed completely above the magnetic ordering temperature, suggesting the inadequacy of using a simple spin Hamiltonian to describe magnetism of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Zn2Te15(H3N)8 by Materials Project

(Zn(NH3)4)2(Te)15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four Zn(NH3)4 clusters and one Te framework. In each Zn(NH3)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.03 Å) and three longer (2.04 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Te framework, there are eight inequivalent Te+0.27- sites. In the first Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are two shorter (3.10 Å) and two longer (3.33 Å) Te–Te bond lengths. In the second Te+0.27- site, Te+0.27- is bonded in a distorted single-bond geometry to one Te+0.27- atom. The Te–Te bond length is 2.82 Å. In the third Te+0.27- site, Te+0.27- is bonded in a 4-coordinate geometry to four Te+0.27- atoms. There are a spread of Te–Te bond distances ranging from 2.85–3.69 Å. In the fourth Te+0.27- site, Te+0.27- is bonded in a distorted water-like geometry to two Te+0.27- atoms. The Te–Te bond length is 2.80 Å. In the fifth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the sixth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to two Te+0.27- atoms. The Te–Te bond length is 2.89 Å. In the seventh Te+0.27- site, Te+0.27- is bonded in a distorted bent 120 degrees geometry to two Te+0.27- atoms. The Te–Te bond length is 2.82 Å. In the eighth Te+0.27- site, Te+0.27- is bonded in a 2-coordinate geometry to three Te+0.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhanced Methanol Synthesis from CO 2 Hydrogenation Achieved by Tuning the Cu–ZnO Interaction in ZnO/Cu 2 O Nanocube Catalysts Supported on ZrO 2 and SiO 2

The nature of the Cu–Zn interaction and especially the role of Zn in Cu/ZnO catalysts used for methanol synthesis from CO 2 hydrogenation are still debated. Migration of Zn onto the Cu surface during reaction results in a Cu–ZnO interface, which is crucial for the catalytic activity. However, whether a Cu–Zn alloy or a Cu–ZnO structure is formed and the transformation of this interface under working conditions demand further investigation. Here, ZnO/Cu 2 O core–shell cubic nanoparticles with various ZnO shell thicknesses, supported on SiO 2 or ZrO 2 were prepared to create an intimate contact between Cu and ZnO. The evolution of the catalyst’s structure and composition during and after the CO 2 hydrogenation reaction were investigated by means of operando spectroscopy, diffraction, and ex situ microscopy methods. The Zn loading has a direct effect on the oxidation state of Zn, which, in turn, affects the catalytic performance. High Zn loadings, resulting in a stable ZnO catalyst shell, lead to increased methanol production when compared to Zn-free particles. Low Zn loadings, in contrast, leading to the presence of metallic Zn species during reaction, showed no significant improvement over the bare Cu particles. Therefore, our work highlights that there is a minimum content of Zn (or optimum ZnO shell thickness) needed to activate the Cu catalyst. Furthermore, in order to minimize catalyst deactivation, the Zn species must be present as ZnO x and not metallic Zn or Cu–Zn alloy, which is undesirably formed during the reaction when the precatalyst ZnO overlayer is too thin.

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

Chemical and Electronic Structure at the Interface between a Sputter-Deposited Zn(O,S) Buffer and a Cu(In,Ga)(S,Se) 2 Solar Cell Absorber

The chemical and electronic structure of the interface between a sputter-deposited Zn(O,S) buffer layer and an industrial Cu(In,Ga)(S,Se) 2 (CIGSSe) absorber for thin-film solar cells is investigated with X-ray and UV photoelectron spectroscopy, inverse photoemission spectroscopy, and X-ray emission spectroscopy. We find a CIGSSe absorber surface band gap of 1.61 (±0.14) eV, which is significantly increased as compared to the minimal value derived with bulk-sensitive methods (≈1.1 eV). We find no indication for diffusion of absorber elements into the buffer layer. Surface- and bulk-sensitive measurements of the buffer layer suggest the presence of S-Zn and S-O bonds in the Zn(O,S) layer. We find that the naturally existing downward band bending toward the CIGSSe absorber surface is increased by the formation of the interface, likely enhancing carrier separation under illumination. We also derive a flat conduction band alignment, in line with the reported high conversion efficiencies of corresponding large-area solar cells.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Zn11Rh2 by Materials Project

Rh2Zn11 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Rh is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.79 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Rh and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.76 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Rh and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.00 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Rh and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Emergence of the spin polarized domains in the kagome lattice Heisenberg antiferromagnet Zn-barlowite (Zn 0.95 Cu 0.05 )Cu 3 (OD) 6 FBr

Kagome lattice Heisenberg antiferromagnets are known to be highly sensitive to perturbations caused by the structural disorder. NMR is a local probe ideally suited for investigating such disorder-induced effects, but in practice, large distributions in the conventional one-dimensional NMR data make it difficult to distinguish the intrinsic behavior expected for pristine kagome quantum spin liquids from disorder-induced effects. Here we report the development of a two-dimensional NMR data acquisition scheme applied to Zn-barlowite (Zn 0.95 Cu 0.05 )Cu 3 (OD) 6 FBr kagome lattice, and successfully correlate the distribution of the low energy spin excitations with that of the local spin susceptibility. We present evidence for the gradual growth of domains with a local spin polarization induced by 5% Cu 2+ defect spins occupying the interlayer non-magnetic Zn 2+ sites. These spin-polarized domains account for ~60% of the sample volume at 2 K, where gapless excitations induced by interlayer defects dominate the low-energy sector of spin excitations within the kagome planes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Recipe for a Great Meal: A Benchtop Route from Elemental Se to Superior Thermoelectric β-Ag 2 Se

The low-temperature modification of β-Ag 2 Se has proven to be useful as a near-room-temperature thermoelectric material. Over the past years, research has been devoted to interstitial, vacancy, and substitutional doping into the parent β-Ag 2 Se structure, aiming at tuning the material’s charge and heat transport properties to enhance thermoelectric performance. The transformation of β-Ag 2 Se into α-Ag 2 Se at ~134 °C and the low solubility of dopants are the main obstacles for the doping approach. Herein, we report a facile, safe, scalable, and cost-effective benchtop approach to successfully produce metal-doped β-Ag 2 Se. The doped materials display a remarkable enhancement of thermoelectric performance with a record-high peak zT of 1.30 at 120 °C and an average zT of ~1.15 in the 25–120 °C range for 0.2 at. % Zn-doped Ag 2 Se. The enhancement in zT is attributed to point defects created by Zn doping into Ag vacancies/interstitials, which enhances the scattering of phonons and tunes the charge carrier properties, leading to the significant suppression of thermal conductivity. In conclusion, the simplicity of the synthetic method developed herein and the high performance of the final products provide an avenue to produce high-quality Ag 2 Se-based thermoelectric materials.

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

Electrorefining Bismuth Using AC Superimposed DC Waveforms

Bismuth has been successfully electrorefined using both direct current (DC) and alternating current (AC) superimposed DC waveforms on a kilogram scale at Brigham Young University (BYU) in Provo, Utah. Finding a suitable surrogate for Pu Electrorefining has always been a technical challenge. This work allows the possibility to improve Pu electrorefining with nonradioactive material at universities, which greatly reduces the cost at Lawrence Livermore National Laboratory (LLNL) for improving Pu Electrorefining. Several possible surrogates (Ce, In, Sn, Zn, and Bi) were selected based on their ability to mimic the Pu electrorefining process. Ce and In electrorefining experiments were conducted at the same temperature as Pu electrorefining in CaCl 2 while Sn, Zn, and Bi, electrorefining experiments were conducted at a lower temperature in a eutectic molten salt composed of LiCl, KCl, and CaCl 2 . The electrorefining experiments using Ce with a Ga impurity did not produce a cathode ring. While the remaining Ce anode after electrorefining was significantly less than what was initially added, Scanning Electron Microscopy with Energy Dispersive X-Ray (SEM-EDX) analysis showed that the Ce had been oxidized and formed a colloid with the surrounding molten salt. This is supported in the literature by analysis of Ce-rich CaCl 2 mixtures. All the electrorefining experiments except for the Ce electrorefining experiments did not introduce an impurity to the system. Electrorefining experiments with In showed that the InCl 3 volatilized out of the molten salt to an extent that only a low current (<<1 A) could be supported without decomposing the molten salt. Zn electrorefining experiments had marginal success, however an easily separable product was not formed. The Zn had to be rinsed from the salt after the experiment. Of the identified potential surrogates. Investigated, only Bi and Sn yielded an easily separable product ring, which enables quantitative analysis of yields and coulombic efficiencies. Bismuth was first identified as a surrogate at BYU, while Sn was identified as a surrogate at LLNL later. Thus, the electrorefining experiments conducted at BYU using AC superimposed DC waveforms used Bi as the metal to be electrorefined.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Rh2(CN)12 by Materials Project

(Rh)2Zn(Zn(CN)6)2 crystallizes in the tetragonal P-4m2 space group. The structure is zero-dimensional and consists of two rhodium molecules, two Zn(CN)6 clusters, and one zinc molecule. In each Zn(CN)6 cluster, Zn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Zn–N bond distances ranging from 2.11–2.17 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗