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DOE OSTI2020

Materials Data on Ag2WO4 by Materials Project

Ag2WO4 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.12 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.92 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.38 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.37 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Imperfection resonance crossing in the AGS Booster

Polarized helions are part of the spin physics program for the EIC, allowing collisions of polarized neutrons with polarized electrons. Helion imperfection resonances are 2.4 times closer than protons. Helions cross two intrinsic resonances (|Gγ| = 12 - ν γ and |Gγ| = 6 + ν γ ) and six imperfection resonances |Gγ| = 5, 6, 7, 8, 9, and 10) in the Booster as they are accelerated to extraction at |Gγ| = 10.5. In this same range of γ, protons cross two imperfection resonances (|Gγ| = 3, and 4) and are extracted from the Booster prior to crossing the |Gγ| = 0 + ν γ . Preliminary benchmarking simulations are performed using protons crossing the |Gγ| = 3 and 4 imperfection resonances, results of which are compared to experimental data. The settings used for protons are extrapolated to the helion case to show there is sufficient corrector strength to preserve polarization at each imperfection resonance up to extraction.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Materials Data on AgSbTe3Pb by Materials Project

AgPbSbTe3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent PbTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ag–Te bond distances ranging from 3.04–3.16 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent PbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Pb–Te bond distances ranging from 3.16–3.31 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Sb–Te bond distances ranging from 3.06–3.16 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic dynamics in 𝑀⁢Cr⁢𝑋 2 (𝑀=Ag, Cu; 𝑋 = S, Se) across magnetic and superionic transitions

Here, a systematic study of atomic dynamics and thermal properties of the family of layered chalcogenide compounds 𝑀⁢Cr⁢𝑋 2 (𝑀= Ag, Cu; 𝑋 = S, Se) was performed, including neutron and x-ray scattering, thermal characterization, and first-principles simulations. In all compounds, we observe a breakdown of specific phonon modes across the superionic phase transition, for phonons whose eigenvectors exhibit large contributions of mobile ions. In particular, the nondispersive portions of transverse acoustic (TA) branches at short-wavelengths and the low-energy optical phonons with large contributions from Ag + or Cu + become severely damped in the superionic phase. However, well-defined quasiparticles persist in the superionic state for long-wavelength TA phonons. In the case of AgCrS 2 , the coupling of lattice dynamics with its antiferromagnetic transition was also investigated. The magnetic ordering couples with the monoclinic–rhombohedral structural transition, and the Cr 3+ spin arrangement strongly affects the phonon dispersions. We qualitatively reproduce the magnetic and nuclear components of the INS measurement for antiferromagnetic AgCrS 2 by combining models of spin-waves and spin-polarized first-principles phonon simulations. Quasielastic magnetic fluctuations persist in the paramagnetic phase up to high temperature, but are clearly distinguished from the nuclear component through their momentum dependence. Finally, we report measurements of the thermal properties of the selenide compounds and find good agreement with our DFT simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Mn4AgO12 by Materials Project

La3Mn4AgO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. Ag1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, two Mn+3.50+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Mn+3.50+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Mn+3.50+, and two equivalent Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2INO3 by Materials Project

Ag2NO3I crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three O2-, and three I1- atoms. The Ag–Ag bond length is 2.83 Å. There are a spread of Ag–O bond distances ranging from 2.38–3.11 Å. There are a spread of Ag–I bond distances ranging from 2.88–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.87 Å. There are one shorter (2.97 Å) and two longer (3.05 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one Ag1+, five O2-, and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.50–3.22 Å. There are a spread of Ag–I bond distances ranging from 3.05–3.38 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.55–3.04 Å. There are a spread of Ag–I bond distances ranging from 2.96–3.00 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one N5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to six Ag1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF3 by Materials Project

LiAgF3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.48 Å) Li–F bond lengths. Ag2+ is bonded to six equivalent F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ag–F bond lengths. F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Towards engineering the growth morphology of anisotropic bicrystals

Eutectic alloys, such as Pb-free Bi-Sn-Ag or Sn-Ag-Cu, are essential for their low melting points in solder joints but suffer from brittle intermetallic phases, reducing reliability. Traditional solder design relies on equilibrium phase diagrams, often neglecting the kinetic influence of crystalline anisotropy during solidification. This study hypothesizes that the energetics at the solid-solid-liquid trijunction dictate crystalline facet selection. Using the Al-Al 3 Ni alloy as a model, this project combines atomistic simulations and experimental methods to understand interfacial energies and develop predictive models. This approach aims to mitigate the negative effects of intermetallics, enhancing component reliability in electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interplay between Cation “Coloring” and Stereochemically Active Lone Pairs in AgBiS 2 Thin Films

Solution-processed AgBiS 2 thin films were fabricated using novel thiol− amine precursor inks to investigate the stereochemical activity of Bi 3+ 6s 2 lone pairs and their impact on the structure. A dual-space analysis combining Bragg diffraction and hard X-ray photoelectron spectroscopy (HAXPES) revealed a rock salt-like average structure with local distortions linked to cation coloring. Density functional theory (DFT) and crystal orbital Hamilton population (COHP) analyses confirmed that local Bi-rich and Ag-rich nanodomains amplify stereochemical activity, whereas more mixed and cation-order nanodomains are less stereochemically active. This local, nanoscopic mixing of segregated and ordered domains would indeed explain an average Fm3̅m structure that is rock salt-like and that does not manifest the full anharmonicity and noncentrosymmetry evidenced in canonical structures with stereochemical expression. These findings provide insights into the local structural and electronic complexities governing the optoelectronic properties of AgBiS 2 thin films.

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

Materials Data on AgTeO3 by Materials Project

AgTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.67 Å. In the second Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.04 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag2+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Revealing symmetry-broken superconducting configurations by density functional theory

A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration (SCC) due to atomic perturbation of the normal conducting configuration (NCC). This electron–phonon interaction creates straight one-dimensional tunnels (SODTs) for charge density of electrons and/or holes as revealed by the calculations based on density functional theory (DFT). The SODTs act as resistance-free superhighways and are correlated to the Cooper pairs in the Bardeen–Cooper–Schrieffer (BCS) theory. The formation of SODTs implies that the electron–phonon interaction in the BCS theory can be represented by the difference in charge densities between SCC and NCC predicted by DFT. The present work highlights that in conventional superconductors, SODTs are embedded within the bulk materials and are easily destroyed by phonon vibrations, resulting in a low critical superconducting temperature (T C ). Conversely, in unconventional superconductors such as YBa 2 Cu 3 O 7 (YBCO 7 ), SODTs are protected by a layered pontoon structure with very weak bonding to the bulk materials, maintaining SODTs’ stability at higher temperatures and leading to a much higher T C . The present approach is validated for 14 conventional superconductors of 18 pure elements and MgB 2 examined in this work, including the presently predicted superconductivity in Cu, Ag, Au, Sb, Bi, and MgB 2 at 0 K and 0 GPa, and one unconventional superconductor of YBCO 7 . Our discovery indicates that DFT can be a practical tool for predicting superconductors, enabling a systematic search for new superconducting materials in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Cd3AgF20 by Materials Project

Hf3AgCd3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with two equivalent HfF7 pentagonal bipyramids, corners with four equivalent CdF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one CdF7 pentagonal bipyramid. There are a spread of Hf–F bond distances ranging from 2.00–2.11 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent HfF7 pentagonal bipyramids, and edges with three equivalent CdF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.12–2.77 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with four equivalent HfF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one HfF7 pentagonal bipyramid, and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.24–2.52 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Hf4+ and two equivalent Cd2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Hf4+, one Ag2+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Cd2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Ag2+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Calorimetric metal vapor adsorption energies for characterizing industrial catalyst support materials

Many important catalysts and electro-catalysts for energy and environmental technologies involve late transition metal atoms and nanoparticles dispersed across the surface of high-surface-area support materials, for example, oxide nanoparticles. The surface reactivity and long-term stability against deactivation of these materials depends strongly on the strength of bonding of the metal atom and nanoparticles to the support surface. Here, we introduce a novel calorimetry method that implements a LiTaO 3 crystal for heat detection and extends metal adsorption calorimetry to surfaces of nanomaterials that are deposited from liquid solutions, as is typical when preparing industrial catalyst supports. This allows one to measure the strength of metal atom bonding and the adhesion energy of metal nanoparticles to clean surfaces of technologically relevant catalyst supports. We demonstrate that here by measuring the heat of Ag vapor adsorption onto the clean surfaces of high-surface-area TiO 2 anatase powdered support materials (i.e., 5-nm-diameter nanoparticles). These heats of adsorption show a pulse-to-pulse standard deviation of only 9.3 kJ/mol (3.3%) for pulses containing only 1% of a monolayer of Ag vapor, with potential for a 5-fold reduction in noise if used with another metal evaporator. The calorimeter was also proven to work well measuring heats of Ag adsorption on calcium niobate(001) nanosheets deposited as thin films from liquid solution. Here, this calorimeter opens up the possibility of using metal adsorption calorimetry to screen catalyst support materials for the strengths with which they bind metal atoms and metal nanoparticles, offering new opportunities to discover better support materials or for basic scientific study of structure / function relationships with respect to metal / support bond energies.

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

Dry Printing Pure Copper with High Conductivity and Adhesion for Flexible Electronics

Additive manufacturing of functional devices on various rigid and flexible substrates is rising rapidly due to their design flexibility, rapid manufacturing, and lower cost. Current printing technologies are ink-based and focused on printing silver (Ag) as conductive lines due to its matured ink formulation process, low sintering temperature, ease of printing, and low oxidation rate. However, Ag is the 68th most abundant element on Earth, while copper (Cu) is the 25th, making it much cheaper (>100×) while having a comparable conductivity to Ag. Therefore, printing Cu has become technologically and economically more attractive than Ag. Nevertheless, Cu printing is still a significant challenge in ink-based printing methods due to the higher sintering temperature relative to the glass-transition temperature of most flexible substrates, the higher oxidation rate, the challenging ink formulation process, and ink stability concerns. Here, we demonstrate printing highly conductive Cu on flexible polyimide substrates using a dry printing technique. Cu nanoparticles (~3–30 nm) are generated by on-demand laser ablation of a solid Cu target inside the printer head and under argon background gas. These Cu nanoparticles are then transported through a nozzle and onto the substrate, where they are laser-sintered in real time. The argon gas plays three critical roles in laser plume condensation for nanoparticle generation, transport, and sheath gas to avoid oxidation during sintering. The sintered nanoparticles thus show high electrical conductivity and mechanical stability under static and cyclic tests. Our dry printing technique can potentially revolutionize how electronic devices and sensors are additively manufactured for earth and space applications.

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

Materials Data on K2Ag4Pd3(NO2)12 by Materials Project

(KAg2(NO2)6)2(Pd)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six palladium molecules and one KAg2(NO2)6 framework. In the KAg2(NO2)6 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.47 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.00 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag+1.50+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.50+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+, two Ag+1.50+, and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ag4Pd3(NO2)12 by Materials Project

(RbAg2(NO2)6)2(Pd)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six palladium molecules and one RbAg2(NO2)6 framework. In the RbAg2(NO2)6 framework, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.36 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.52 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.61 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+1.50+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.50+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of Local Parameters of PERC Solar Cells Metallized with Screen Printed Cu-Paste

For 40 TW of PV required to transition our planet to 100% renewables, the silver (Ag) should disappear from PV production. Advantages of copper (Cu) over silver (Ag) include: 1) bulk Cu has a similar conductivity to Ag (1.7 one millionth O-cm for Cu, 1.6 one millionth O-cm for Ag, and 2) Cu is -100 times cheaper than Ag, making it an excellent potential replacement. Problems associated with copper contacts include: 1) easy oxidation, and 2) diffusion into the Si cell and recombination activity. To summarize: 1) Rs map shows some regions with very high Rs, indicating no contact in those areas; 2) the histogram shows the peak Rs -5 ohm.cm2, which explains the high FF loss due to Rs; and 3) DLIT indicates non-uniformity in J01 and J02.

copper↗
DOE OSTI2020

Materials Data on Ag2Te4O11 by Materials Project

Ag2Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–3.17 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share a cornercorner with one TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with two equivalent AgO8 hexagonal bipyramids, edges with two TeO6 octahedra, and edges with five TeO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.56–2.81 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with three equivalent AgO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.92–2.31 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with four TeO6 octahedra, a cornercorner with one TeO5 square pyramid, and edges with two equivalent AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Te5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗