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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Synthesis and optical properties of phosphorus doped ZnO: X-ray absorption, X-ray emission, and X-ray excited optical luminescence studies

Abstract Over the past decades, zinc oxide semiconductor and its derivatives have been extensively developed because of its optoelectronic properties. Since ZnO is an intrinsic n-type semiconductor, how to synthesize high-quality p-type ZnO semiconductors and investigate their optoelectronic properties and local chemical structures are important and necessary. In this article, two studies of synthesizing both undoped and phosphorus-doped ZnO nanostructures by hydrothermal method and chemical vapor deposition (CVD) technique are presented. Scanning electron microscopy (SEM) and laboratory X-ray diffraction (XRD) are used to track the surface morphology and the crystalline structure of both undoped and phosphorus doped ZnO nanostructures, respectively. X-ray absorption near edge structures (XANES), X-ray emission spectroscopy (XES) and X-ray excited optical luminescence (XEOL) are also used to determine the local chemical information of both undoped and phosphorus-doped ZnO nano/microstructures such as local symmetry and optical properties. It is found that the phosphorus is successfully doped into the surface of ZnO and substituted the Zn. The phosphorus-doped ZnO products have better crystallinity and less oxygen vacancies on the surface. These two are correlated as one leads to the other. The XEOL results suggest that the average bandgap for undoped and phosphorus doped ZnO is the same, 3.24 eV. The second derivative of the absorption-emission spectra yields the fundamental bandgap for undoped ZnO and phosphorus-doped ZnO is 3.25 eV. The implication of this observation is discussed.

Chemistry↗
DOE OSTI2026

Energy Storage Cost and Performance Database

In support of the U.S. Department of Energy’s Energy Storage Grand Challenge, Pacific Northwest National Laboratory is applying its rich history of battery research and development to provide the U.S. Department of Energy (DOE) and industry with a guide to current energy storage costs and performance metrics for various technologies. Cost and performance metrics for individual technologies track the following to provide an overall cost of ownership for each technology: cost to procure, install, and connect an energy storage system; associated operational and maintenance costs; and end-of-life costs. These metrics are intended to support DOE and industry stakeholders in making sound decisions about future R&D directions and priorities that move the United States closer to its goal of energy independence. The technologies currently being evaluated are lithium-ion [lithium iron phosphate (LFP) and nickel manganese cobalt (NMC)] batteries, vanadium redox flow batteries, lead-acid batteries, zinc-based batteries, hydrogen energy storage, pumped storage hydropower, gravitational energy storage, compressed air energy storage, and thermal energy storage.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Soil and Water Chemistry and Trace Metal Extractability and Speciation in Wetland Soils from Illinois and South Carolina and Stream Sediments from Tennessee

Dataset revised on October 15, 2021. This revision adds sulfur and iron X-ray absorption near-edge structure spectra for the wetland soils and stream sediments from the field areas. It also renames the sample locations in a way that is more intuitive to readers of the companion paper that is under review. Finally, the data filenames and organization have been updated in their labeling to parallel the data sources in the associated paper. The abstract text and methods were also revised to reflect the data that was added to the dataset.Trace metals are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, such as denitrification, methanogenesis, and mercury methylation. Low availability of these elements may potentially inhibit key components of anaerobic carbon and nitrogen cycling and contaminant transformation. The solid-phase speciation of trace metals likely plays an important role in controlling their bioavailability. Metal speciation is well studied in contaminated soils and sediments as well as those naturally elevated in trace metals. However, less is known regarding the chemical forms of trace metals in systems having concentrations similar to geological background levels, the very settings where metal limitations may be most prevalent. We have investigated trace metal concentrations, extractability, and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed.Data are provided for marsh wetland soils at Argonne National Laboratory, riparian wetland soils in the Tims Branch watershed at Savannah River National Laboratory, and stream bed sediments from East Fork Poplar Creek near Oak Ridge National Laboratory. Soil and sediment elemental abundances, mineralogy, and extractable nutrients as well as dissolved major elements, anions, trace metals, and nutrients in the overlying surface waters are provided. In addition, the results of sequential chemical extraction for the trace metals cobalt, nickel, copper, and zinc from the soils and sediment are reported as well as X-ray absorption near-edge structure (XANES) spectra in these materials are reported. To aid interpretation of these data, XANES spectra of sulfur in the soils and sediments as well as both XANES and extended X-ray absorption fine structure (EXAFS) spectra of iron in these materials are reported. The data package also includes the XANES spectra of reference standards and a potential interferent in the measurements. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units. Note that "u" is used in place of Greek lower case mu to indicate the micro prefix on units.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Effect of fluctuating redox conditions on trace metal release from wetland soils from South Carolina and stream sediments from Tennessee

Natural aquatic systems undergo fluctuating redox conditions due to microbial activity, varying water saturation levels, and nutrients dynamics. With fluctuating oxic and anoxic conditions, trace metals can be mobilized or sequestered in response to changes in iron and sulfur speciation and the concentrations and lability of organic carbon. We conducted a systematic laboratory-based microcosm study to examine the effect of redox fluctuations on trace metal mobility in samples collected from two different natural aquatic systems: riparian wetlands and a stream. We incubated water-saturated soils under three cycles of anoxic-oxic conditions (τanoxic:τoxic = 3) spanning 24 days and monitored the change in dissolved and bioavailable metal (copper (Cu), nickel (Ni), zinc (Zn), cobalt (Co), iron (Fe), and manganese (Mn)) concentrations. The dataset includes the results of the variation in metal concentrations due to redox fluctuations in wetland soils and stream sediments. Additionally, the variation in the bioavailable concentration of metals obtained using passive samplers based on diffuse gradient in thin-films technique is included in the dataset. We have also reported the change in the pH values and dissolved oxygen concentrations in the microcosms during the entire study of 24 days. The dataset also contains the dissolved organic carbon and sulfate concentrations, and the data on fractions of metals bound to reducible and oxidizable phases. For materials from both the wetlands and the stream, anoxic conditions favored Co and Zn release, which corresponded with the reductive dissolution of iron oxides. In contrast, dissolved Cu concentrations increased under oxic conditions for both sites and correlated positively with the release of sulfate. In wetland soils, dissolution of Fe (hydr)oxides increased Ni solubility; however, in stream sediments, Ni release occurred when sulfides or organic matter were oxidized. For stream sediments, each subsequent redox cycle increased the bioavailability of trace metals. Upon redox fluctuations in wetland soils, the bioavailability of Zn and Cu increased, whereas bioavailable Ni and Co decreased. This study illustrates that different trace metals display distinct bioavailability patterns during oxic-anoxic fluctuations in natural environments. The biogeochemical cycling of carbon and nitrogen in systems with redox fluctuations may be influenced by these patterns in trace metal availability in addition to the availability of electron donors and acceptors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Wetland Soil Characterization and Methane Production Impacted by Nickel Addition, Argonne and Tims Branch Wetlands, September and October 2020

Abstract:Freshwater wetland soils are foci of biogeochemical cycling as they serve as key sources of methane to the atmosphere. An array of metalloenzymes is essential to anaerobic microbial carbon transformations. Nickel is notably recognized as playing key roles in the enzymatic pathways of methanogenesis. Low availability of trace metals limits microbial element cycling in laboratory studies, but the occurrence of such limitations in natural subsurface aquatic systems is poorly understood. Microcosm incubation studies were carried out using two distinct wetland soils, one from a marsh wetland and the second from a riparian wetland, to explore the effect of dissolved Ni concentrations on methane production. Data are provided for wetland soil characterization and soil incubation experiments using materials from marsh wetlands at Argonne National Laboratory and riparian wetlands in the Tims Branch watershed at Savannah River National Laboratory. The characterization data consists soil carbon, nitrogen, sulfur, and iron contents plus as well as the solid-phase concentrations of copper, nickel, cobalt, and zinc, bioessential trace metals that may limits microbial metabolic process if they have low availability. The data for the soil incubation experiments include fluid pH, fluid dissolved trace metal concentrations, and cumulative methane production. Three soil incubations are reported: marsh wetland soil with increasing nickel addition, marsh wetland soil in sulfate-free water with increasing nickel addition, and riparian wetland soil with increasing nickel addition. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units. Note that "u" is used in place of Greek lower case mu to indicate the micro prefix on units. A Table of Contents file (Yan_Soil_Incubations_2020_TOC.txt) provides an index for the data contained in the individual files.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Trace Metal Uptake and Mercury Methylation by Sediments from a Stream in Tennessee

The formation and transport of methylmercury (MeHg), a neurotoxin, in aquatic environments is a global concern for human health as MeHg can bioaccumulate and biomagnify to high concentrations in aquatic food webs. MeHg is formed by conversion from inorganic mercury through microbial mediated methylation. Sulfate-reducing bacteria have been identified as the primary organisms responsible for MeHg production. Pure-culture studies suggest that low availability of cobalt and copper may inhibit mercury methylation, but whether such limitations occur in the environment is unclear. To explore the possible interaction between trace metal availability and mercury methylation, sediments from the East Fork Poplar Creek in Oak Ridge, Tennessee were sampled and then incubated in the presence and absence of added dissolved cobalt and copper. Three types of data are provided in this package. The first reports the uptake of dissolved cobalt and copper by these stream sediments on short time scales (24 hours) in the form of final dissolved and adsorbed concentrations. The second data component consists of a time series of dissolved concentrations and pH values for stream sediments incubated with artificial stream water containing different addition levels of dissolved cobalt or copper. The dissolved concentrations reported include total iron, manganese, sulfur, phosphorus, nickel, zinc and cobalt, dissolved concentrations of sulfate and orthophosphate, and the amount of cobalt or copper adsorbed by the sediment. The third data component reports data at 0 and 72 hours of incubation time for stream sediments to which cobalt was added. These data include concentrations of methylmercury with isotope labeling to enable determination of methylation and demethylation rates as well as dissolved concentrations of sulfate, phosphate, chloride, iron, cobalt, and organic carbon. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units. Note that "u" is used in place of Greek lower-case mu to indicate the micro prefix on units. A Table of Contents file (Data_package_TableofContents.txt) provides an index for the data contained in the individual files.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Rugged nanoparticle tracers for mass tracking in explosive events

Tracing the flow of solid matter during an explosion requires a rugged tag that can be measured by a unique identifiable signature. Silica-covered semiconductor quantum dots (QDs) provide a unique and tunable photoluminescent signature that emits from within a sacrificial outer layer. Five types of silica-covered zinc sulfide QDs were synthesized and covalently bound to commercial luminescent powders. The combination of five dots and five powders enables a matrix of 25 unique tags. The tracers are shown to be tolerant of environments associated with chemical explosives and provides a unique tag to evaluate debris fields.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Material aspects of giga-Hertz ZnO TFTs for wireless systems

Abstract Having enabled high-value application capabilities through mass production of flat-panel displays, X-ray imagers, and solar panels, Large-Area Electronics (LAE) holds potential to open new frontiers in wireless applications for the Internet of Things and 5G/6G, by enabling unprecedented spatial control and power efficiency through large size and flexible form factor of radiative apertures. However, this requires boosting operation frequencies from the traditional limits in the range of 10–100’s of mega-Hertz to multi giga-Hertz. In this paper, we discuss critical device metrics, to characterize zinc-oxide (ZnO) thin-film transistor (TFT) operation frequency for both active (for signal amplification) and passive components in LAE-based circuits and systems. We then describe the key structural and material approaches towards recently demonstrated LAE-based giga-Hertz wireless systems employing ZnO TFTs. Bringing LAE to the giga-Hertz regime provides a path towards flexible and meter-scale monolithic integrated wireless systems. Graphical abstract

Ma, Yue (ORCID:0000000186724090)↗
DOE OSTI2020

Materials Data on ZnNi3Sb2 by Materials Project

Ni3ZnSb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one Ni3Sb2 framework and one zinc molecule. In the Ni3Sb2 framework, there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six equivalent Sb3- atoms to form NiSb6 octahedra that share corners with twelve equivalent NiSb4 tetrahedra, edges with six equivalent NiSb6 octahedra, and edges with six equivalent NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.71 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent Sb3- atoms to form distorted NiSb4 tetrahedra that share corners with six equivalent NiSb6 octahedra, corners with six equivalent NiSb4 tetrahedra, edges with three equivalent NiSb6 octahedra, and edges with three equivalent NiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are one shorter (2.61 Å) and three longer (2.69 Å) Ni–Sb bond lengths. Sb3- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12N4(ClO4)2 by Materials Project

Zn(NH3)4(ClO4)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight ClO4 clusters, and four zinc molecules. In each ClO4 cluster, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Si2 by Materials Project

Li7Si2 is zeta silver zinc-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four equivalent Si atoms. Both Li–Li bond lengths are 2.95 Å. All Li–Si bond lengths are 2.57 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are two shorter (2.36 Å) and six longer (2.65 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to five Li and three Si atoms. There are a spread of Li–Li bond distances ranging from 2.38–2.78 Å. There are one shorter (2.53 Å) and two longer (2.66 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to two Li and four Si atoms. The Li–Li bond length is 2.73 Å. There are a spread of Li–Si bond distances ranging from 2.70–2.91 Å. In the fifth Li site, Li is bonded in a 3-coordinate geometry to seven Li and three Si atoms. There are two shorter (2.70 Å) and two longer (2.88 Å) Li–Li bond lengths. There are one shorter (2.67 Å) and two longer (2.73 Å) Li–Si bond lengths. In the sixth Li site, Li is bonded in a 2-coordinate geometry to three Li and four Si atoms. The Li–Li bond length is 2.49 Å. There are a spread of Li–Si bond distances ranging from 2.65–2.97 Å. In the seventh Li site, Li is bonded in a 2-coordinate geometry to four Li and two equivalent Si atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Li–Li bond lengths. There are one shorter (2.69 Å) and one longer (2.72 Å) Li–Si bond lengths. In the eighth Li site, Li is bonded in a 12-coordinate geometry to eight Li and four Si atoms. There are a spread of Li–Si bond distances ranging from 2.82–2.96 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to twelve Li atoms. In the second Si site, Si is bonded in a 11-coordinate geometry to ten Li and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2In by Materials Project

Mg2In is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.00 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five In atoms. There are one shorter (3.12 Å) and four longer (3.16 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Mg atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSiH12(OF)6 by Materials Project

Zn(H2O)6SiF6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three SiF6 clusters and three zinc hexahydrate molecules. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CN)2 by Materials Project

Zn(CN)2 is Tungsten structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Zn(CN)4 cluster and one zinc molecule. In the Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one sulfanide;zinc molecule and one ZnS sheet oriented in the (0, 0, 1) direction. In the ZnS sheet, there are eleven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Zn–S bond lengths are 2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.39 Å) Zn–S bond lengths. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the eleventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form distorted corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Zn–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one sulfanide;zinc molecule and one ZnS sheet oriented in the (0, 0, 1) direction. In the ZnS sheet, there are ten inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Zn–S bond lengths are 2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.39 Å) Zn–S bond lengths. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.40 Å) Zn–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Tl by Materials Project

Mg2Tl is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.00 Å) Mg–Tl bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.11 Å) and four longer (3.19 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗