Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Te”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,207 records · Page 67

Cultivation and Use of Acidithiobacillus ferrooxidans in Tellurium Biorecovery

The use of Acidithiobacillus ferrooxidans, Thiobacillus thiooxidans, and other chemoautotrophic microbes in bioleaching have been implemented in a variety of processes.1 In industry, bioleaching has been studied for its potential to extract valuable metals from low grade ores that would otherwise be cost prohibitive to recover.2 Other applications of bioleaching include the ability of certain microbes to detoxify waste products and even heavy metal contaminated soils.3 Another potential application for such bio-oxidative microbial activity is the extraction of tellurium (Te) from mine tailings, a low-cost abundant resource. Tellurium is one of the least common elements on Earth; it is found in the planetary crust at about 1 µg/kg, a rarity most comparable to that of platinum.4 A major use of Te in the U.S. is in cadmium-telluride (CdTe) solar panels5. Te is primarily imported into the U.S. from Canada, and it is usually recovered as a byproduct of copper refining.6 Since CdTe photovoltaic (PV) cells are the most efficient, cost-effective, and environmentally friendly PV chemistry, the renewables market has seen an increased demand for CdTe PV cells causing some concerns about sustainability and the limited global availability of Te. Acidithiobacillus ferroxidans is a microorganism that can oxidize iron and sulfur to produce ferric iron and sulfuric acid, and it is possible that it could also solubilize Te from sulfidic mine tailings. In this project, different media for growth of A. ferroxidans were evaluated, and a plan for testing the ability of A. ferroxidans to leach Te from mine tailings was developed. Initial characterization of A. ferroxidans cultures grown in the presence of copper tailings suggests that conditions suitable for Te bioleaching can be established.

60 APPLIED LIFE SCIENCES↗

Silver Nanowire-Indium Zinc Oxide Composite Flexible Transparent Conducting Electrodes Made by Spin- coating and Photonic Curing

Realizing high-throughput, low-cost perovskite solar cell (PSC) manufacturing is highly sought-after in photovoltaic (PV) research in recent years. To fully achieve roll-to-roll (R2R) manufacturing of PSCs, it is important to consider the flexible transparent electrode (TE). PET/ITO is a commonly used substrate for making flexible PSCs. When optimizing transparent conducting materials, there is a tradeoff between sheet resistance (Rsh) and optical transparency. Because commercial PET/ITO substrates are made with slow (~1 m/min) vacuum deposition processes, they tend to be expensive. Therefore, it would be advantageous to develop a high-throughput, R2R compatible, solution-deposition approach for fabricating the TE on PET substrates. While various solution-deposition processes, such as blade coating or slot-die coating, can achieve the desired web speed of > 10 m/min, there is still a need to improve the post-deposition annealing step. One promising post-deposition processing technique is intense-pulsed-light processing, also known as photonic curing. Photonic curing delivers short (0.01 – 100 ms) pulses of broadband (200 – 1500 nm) light from a xenon flash lamp to the samples. Any materials in the sample stack that absorb light will convert the impinging light pulse into heat within the sample, which drives changes in the sample (calcination, phase change, crystallization, etc.). Photonic curing has three main advantages over thermal annealing: 1. Faster processing speed (milliseconds or seconds). 2. Compatibility with plastic substrates. 3. Smaller physical footprint and less wasted energy. Since the light pulses are on for a short time, the intensity can be high while the total energy delivered to the sample is low, minimizing damages to the plastic substrates. In this work, a hybrid TE material is fabricated on PET substrates using photonic curing. The hybrid TE material contains a layer of silver nanowires (AgNWs) and a layer of metal-oxide (InOx, ITO, IZO, etc.). The AgNWs increase the light absorbed by the film during the photonic curing process, which leads to higher processing temperatures, possibly improving the conversion of the metal-oxide layer. The AgNWs also enhance the electrical conductivity of the final TE layer after photonic curing. A AgNW and metal-oxide bilayer is formed by spin coating each solution onto the PET substrate sequentially followed by a single photonic curing process. We use average optical transmittance (Tavg) from 400 to 700 nm and average Rsh to evaluate the TE performance. The following photonic curing parameters are varied to optimize Tavg (maximize) and Rsh (minimize): Pulse voltage, pulse envelope, number of micro-pulses, duty cycle, number of pulses, and pulse repetition rate. Preliminarily, we also observe a significant impact on the TE properties by the volume of AgNW deposited during the spin coating deposition step. Using dispense volumes of 80 µL and 20 µL, we achieve samples with Tavg = 73%, Rsh = 19 Ω/sq, and roughness = 9 nm, and Tavg = 83%, Rsh = 58 Ω/sq, and roughness = 5.6 nm, respectively, after photonic curing.

14 SOLAR ENERGY↗

Cyclotron production of I-123: An evaluation of the nuclear reactions which produce this isotope

The reactions studied which produce I-123 directly were Sb-121(He-4,2n) I-123, Sb-121(He-3,n) I-123, Te-122(d,n) I-123, Te-122(He-4,p2n) I-123, Te-122(He-3,pn) I-123, and Te-123(He-3,p2n) I-123. Reactions which produce I-123 indirectly through the positron decay of 2.1-hour Xe-123 were Te-122(He-4,3n) Xe-123, Te-122(He-3,2n) Xe-123 and Te-123(He-3,3n) Xe-123. Use of the gas flow I-123 cyclotron target assembly is recommended for the production of I-123 with radiochemical purity greater than 99.995%.

Sodd, V. J.↗

Electron-temperature dependence of the recombination of electrons with O4(+) ions

The coefficient for recombination of O4(+) ions with electrons has been measured as a function of Te by analyzing electron- and ion-density decays in microwave-generated afterglow plasmas in neon-oxygen mixtures. Te values in the afterglow were elevated above those of the neutral species and ions by continuous application of microwave power. The data analysis included effects on the Te arising from inelastic collisions of electrons with the minority oxygen molecules and spatial nonuniformities of Te due to the spatially nonuniform microwave heating field. Over the temperature range Te = 143-5500 K the recombination coefficients were found to have a Te exp -z dependence, with z = 0.48 + 0.1 or - 0.05. While the values of the recombination coefficients for this dimer ion are an order of magnitude larger than those of the monomer ions, the temperature dependence is close to the Te exp -0.5 dependence predicted and often observed for diatomic ions.

Dulaney, J. L.↗

Optical Sensors Based on Single Arm Thin Film Waveguide Interferometer

Single-arm double-mode double-order optical waveguide interferometer utilizes interference between two propagating modes of different orders. Sensing effect results from the change in propagation conditions of the modes caused by the environment. The waveguide is made as an open asymmetric slab structure containing a dye-doped polymer film onto a fused quartz substrate. It is more sensitive to the change of environment than its conventional polarimetric analog using orthogonal modes (TE and TM) of the same order. The sensor still preserves the option of operating in polarimetric regime using a variety of mode combinations such as TE(sub 0)/TM(sub 0) (conventional), TE(sub 0)/TM(sub 1), TE(sub 1)/TM(sub 0), or TE(sub 1)/TM(sub 1) but can also work in nonpolarimetric regime using combinations TE(sub 0)/TM(sub 1) or TE(sub 0)/TM(sub 1). Utilization of different mode combinations simultaneously makes the device more versatile. Application of the sensor to gas sensing is based on doping polymer film with an organic indicator dye sensitive to a particular gas. Change of optical absorption spectrum of the dye caused by the gaseous pollutant results change of the reactive index of the dye-doped polymer film that can be detected by the sensor. As an indicator dyes, we utilize Bromocresol Purple doped into polymer poly(methyl) methacrylate, which shows a reversible growth of the absorption peak neat 600 nm after exposure to wet ammonia. We have built a breadboard prototype of the sensor with He-Ne laser as a light source and with a single mode fiber input and a multimode fiber output. The prototype showed sensitivity to temperature change of the order of 2 C per one full oscillation of the signal. The sensitivity of the sensor to the presence of wet ammonia is 200 ppm per one full oscillation of the signal. The further improvements include switching to a longer wavelength laser source (750-nm semiconductor laser), substitution of poly(methyl) methacrylate with hydrophilic high-temperature polyimide, and increase the doping rate of indicator dye. All these improvements are expected to bring sensitivity to 10 ppm of ammonia per one full oscillation of signal independent on the humidity of ambient air. The proposed sensor can be used as a robust and inexpensive stand-alone instrument for continuous environment pollution monitoring.

Sarkisov, S. S.↗

Measurement of Trailing Edge Noise Using Directional Array and Coherent Output Power Methods

The use of a directional (or phased) array of microphones for the measurement of trailing edge (TE) noise is described and tested. The capabilities of this method arc evaluated via measurements of TE noise from a NACA 63-215 airfoil model and from a cylindrical rod. This TE noise measurement approach is compared to one that is based on thc cross spectral analysis of output signals from a pair of microphones placed on opposite sides of an airframe model (COP method). Advantages and limitations of both methods arc examined. It is shown that the microphone array can accurately measures TE noise and captures its two-dimensional characteristic over a large frequency range for any TE configuration as long as noise contamination from extraneous sources is within bounds. The COP method is shown to also accurately measure TE noise but over a more limited frequency range that narrows for increased TE thickness. Finally, the applicability and generality of an airfoil self-noise prediction method was evaluated via comparison to the experimental data obtained using the COP and array measurement methods. The predicted and experimental results are shown to agree over large frequency ranges.

Hutcheson, Florence V.↗

Measurement Of Trailing Edge Noise using Directional Array and Coherent Output Power Methods

The use of a directional array of microphones for the measurement of trailing edge (TE) noise is described. The capabilities of this method are evaluated via measurements of TE noise from a NACA 63-215 airfoil model and from a cylindrical rod. This TE noise measurement approach is compared to one that is based on the cross spectral analysis of output signals from a pair of microphones (COP method). Advantages and limitations of both methods are examined. It is shown that the microphone array can accurately measures TE noise and captures its two-dimensional characteristic over a large frequency range for any TE configuration as long as noise contamination from extraneous sources is within bounds. The COP method is shown to also accurately measure TE noise but over a more limited frequency range that narrows for increased TE thickness. Finally, the applicability and generality of an airfoil self-noise prediction method was evaluated via comparison to the experimental data obtained using the COP and array measurement methods. The predicted and experimental results are shown to agree over large frequency ranges.

Hutcheson, Florence V.↗

Specification of the ISS Plasma Environment Variability

Quantifying the spacecraft charging risks and corresponding hazards for the International Space Station (ISS) requires a plasma environment specification describing the natural variability of ionospheric temperature (Te) and density (Ne). Empirical ionospheric specification and forecast models such as the International Reference Ionosphere (IRI) model typically only provide estimates of long term (seasonal) mean Te and Ne values for the low Earth orbit environment. Knowledge of the Te and Ne variability as well as the likelihood of extreme deviations from the mean values are required to estimate both the magnitude and frequency of occurrence of potentially hazardous spacecraft charging environments for a given ISS construction stage and flight configuration. This paper describes the statistical analysis of historical ionospheric low Earth orbit plasma measurements used to estimate Ne, Te variability in the ISS flight environment. The statistical variability analysis of Ne and Te enables calculation of the expected frequency of Occurrence of any particular values of Ne and Te, especially those that correspond to possibly hazardous spacecraft charging environments. The database used in the original analysis included measurements from the AE-C, AE-D, and DE-2 satellites. Recent work on the database has added additional satellites to the database and ground based incoherent scatter radar observations as well. Deviations of the data values from the IRI estimated Ne, Te parameters for each data point provide a statistical basis for modeling the deviations of the plasma environment from the IRI model output. This technique, while developed specifically for the Space Station analysis, can also be generalized to provide ionospheric plasma environment risk specification models for low Earth orbit over an altitude range of 200 km through approximately 1000 km.

Minow, Joseph I.↗

Specifying the ISS Plasma Environment

Quantifying the spacecraft charging risks and corresponding hazards for the International Space Station (ISS) requires a plasma environment specification describing the natural variability of ionospheric temperature (Te) and density (Ne). Empirical ionospheric specification and forecast models such as the International Reference Ionosphere (IN) model typically only provide estimates of long term (seasonal) mean Te and Ne values for the low Earth orbit environment. Knowledge of the Te and Ne variability as well as the likelihood of extreme deviations from the mean values are required to estimate both the magnitude and frequency of occurrence of potentially hazardous spacecraft charging environments for a given ISS construction stage and flight configuration. This paper describes the statistical analysis of historical ionospheric low Earth orbit plasma measurements used to estimate Ne, Te variability in the ISS flight environment. The statistical variability analysis of Ne and Te enables calculation of the expected frequency of occurrence of any particular values of Ne and Te, especially those that correspond to possibly hazardous spacecraft charging environments. The database used in the original analysis included measurements from the AE-C, AE-D, and DE-2 satellites. Recent work on the database has added additional satellites to the database and ground based incoherent scatter radar observations as well. Deviations of the data values from the IRI estimated Ne, Te parameters for each data point provide a statistical basis for modeling the deviations of the plasma environment from the IRI model output.

Minow, Joseph I.↗

Horizontal angular VOR, nystagmus dumping, and sensation duration in spacelab SLS-1 crewmembers

In 1G, the apparent time constant (Td) of postrotatory SPV decay with the head tilted face down is 55% of that with head erect (Te). This phenomenon is called "nystagmus dumping" and has been attributed to G effects on VOR velocity storage. Similarly, postrotatory sensation duration with head tilted (Dd) is 32% of that when head erect (De). In parabolic flight, Te and De are 70% of 1-G values, but a pitch back dumping movement produces no further change. Te, Td, and Dd have not previously been measured in orbital flight. VOR and sensation duration was tested in 4 crewmembers in 4 preflight, 1 inflight (days 4 or 5) and 4 post flight sessions. Bitemporal EOG was recorded with eyes open in darkness. Instructions were to "gaze straight ahead," and indicate when "rotation sensation disappears or becomes ambiguous". Subjects were rotated CW and CCW head erect for 1 min at 120 degrees/s, stopped, and EOG was recorded for another 1 min. This procedure was then used to study dumping, except that immediately after chair stop, subjects pitched their head forward 90 degrees. SPV was calculated using order statistic filtering, and dropouts removed using an iterative model fitting method. Te and Td were determined by logarithmic linear regression of mean SPV for each subject. In orbit, 90 degrees pitch movement produced rapid subjective dumping, but not nystagmus dumping. Dd was noticeably shorter ("almost instantaneous") compared to preflight Dd. Te and Td in orbit were similar to preflight Te for 3/4 subjects (rather than to preflight Td as expected). No consistent VOR gain changes were seen in orbit. Although Te is known to decrease acutely in parabolic flight, a longer time constant was measured in 3/4 subjects after 4-5 days adaptation to weightlessness, suggesting a return of angular velocity storage.

NASA Experiment Number 178072 1/2↗

Intermittency and Cessation of Vortex Shedding in the Wake of a Thin Flat Plate with a Circular Trailing Edge

The near and very near wake of thin flat plates with both sharp and circular trailing edges (TEs) are investigated with direct numerical simulations (DNSs). The TE is circular in two of the cases (IN & NS) and sharp in one of them (ST). The separating boundary layers are turbulent in all cases. The objectives of this study are twofold. The first is to explore the effect of significantly reducing Re(sub D) (Reynolds number based on circular TE diameter, D) on the flow in the TE region, and the shedding process (Cases IN and NS). The second is to better understand the reasons underlying the findings of an earlier experimental wake investigation (sharp TE) where (1) the center-line values in normal intensity, and the peak in shear stress profiles in the cross-stream direction, were found to first increase in the streamwise direction (x), from that obtained at the TE, before diminishing further downstream, and (2) a broadband peak was observed in centerline cross-stream velocity (v) spectra (indicating quasi-periodicity, possibly due to vortices or wave-like motions). Case ST from the present study showed a near wake instability resulting in spanwise vortices (with a streamwise component). The instability is intermittent and contributes to both the broadband peak in the v spectrum and the initial increases in normal intensity and shear stress (as in the experiment). Case NS, with the lower value of ReD is an "essentially" non-shedding case where the flow in the TE region continually changes direction (upward/downward) because of turbulence. Case IN, with twice the value of ReD as Case NS, also exhibits a swaying motion in the TE region. In addition, vortex shedding is initiated during periods when the flow direction changes rapidly. Shedding in this case is intermittent. It results in a peak in the v spectrum obtained at the centerline (x/D = 1.0).

direct numerical simulations↗

Tin-Essako 001: A Metal-Rich Ureilite?

Introduction: Metal-rich achondrites include a variety of types, and likely have a variety of origins. Models range from gravitational mixing at the core-mantle boundaries of differentatiated asteroids, to complex impact mixing scenarios. We describe a new type of metal-rich achondrite that might be the first metal-rich ureilite. Sample: Tin-Essako (TE) 001 (~4.3 g) was found in Mali in 2020 and purchased by Jay Piatek in 2021. It was classified as a metal-rich ungrouped achondrite, with olivine and oxygen isotope (d18O=8.2810‰, d17O=3.718‰, avg. 3) compositions suggesting affinity to ureilites [1]. We studied one polished section (~187.7 mm2) of TE 001. Petrography: TE 001 consists of ~60% metal and 40% silicates, heterogeneously distributed. The metal is largely fresh, but iron oxides (presumably terrestrial) occur along one edge and in some patches and veins in the interior. The silicates are dominantly olivine (≥90%), with melt-textured areas of plagioclase + Si-rich glass. Minor phases include chromite and carbon. Olivine occurs as rounded grains (up to ~2.5 mm) in metal, commonly with rims of melt-textured plagioclase + glass. Olivine also occurs in more massive areas having a “honeycomb” texture, with rounded olivine “cells” surrounded by an interstitial network of reduced olivine riddled with tiny metal grains, plus melt-textured plagioclase + Si-rich glass. Chromite occurs as subhedral to rounded grains; smaller grains (30-250 mm) are included in olivine and a few larger grains (400-500 mm) are isolated within metal. A carbon phase occurs as lacy-textured rims around olivine grains in metal, or small patches within metal. Mineral Compositions: The olivine (excluding interstitial areas) is Fo 73.9±0.5, with 0.25±0.02 wt.% CaO, 0.31±0.01 wt% Cr2O3, 0.01 wt.% NiO, and molar Fe/Mn=49.8±2.2 (53 analyses). Olivine in interstitial areas has Fo up to at least 91. Smaller chromite grains have Fe# (molar Fe/[Fe+Mg]) = 0.54±0.01, Cr# (molar Cr/[Cr+Al]) = 0.52±0.01, 0.52±0.02 wt.% V2O3 and 0.21±0.04 wt% ZnO (28 analyses). One larger grain is zoned from Fe# = 0.45, Cr# =0.52 to Fe# = 0.40, Cr# =0.57, and contains thin Al-rich lamellae not resolved by EMPA. One irregularly shaped patch of chromite included in olivine has Fe# =0.26 and contains no ZnO. Plagioclase laths are An ~53-60, with ≤0.01 wt.% K2O. Glass contains 75-76 wt% SiO2 and ~16 wt% Al2O3. The metal contains 5.2±0.2 wt% Ni, 0.46±0.02 wt.% Co, and 0.01±0.01 wt.% Cr, with Si and P below detection (168 analyses). Discussion: The olivine + chromite assemblage in TE 001 is similar to the most ferroan ureilites (Fo ~75-79 [2]), as are the oxygen isotopes [1]. The presence of a carbon phase supports this, although the identity of this phase (graphite as in ureilites?) remains to be determined. The “honeycomb” textured areas, in particular, the presence of olivine “reduction rims,” resemble shock-smelted olivine areas in ureilites [3], but interstitial melt-textured plagioclase laths + glass like those in TE 001 have not been reported in such (or any) ureilites. Olivine in TE 001 is marginally more ferroan than in the most FeO-rich ureilite, with Fe-Mg-Mn composition offset from the trend of olivine + low-Ca pyroxene ureilites similar to augite-bearing ureilites [4]. CaO and Cr2O3 contents are in the range of those in ureilite olivine [ ] , though Cr2O3 is at the extreme low end of the range [5]. Chromites (except the unusual one) have similar Fe# to the most ferroan primary chromites in ureilites [2], but distinctly lower Cr# (0.52 vs. 0.71). Metal compositions are with the range for metal in ureilites [7]. The absence of pyroxene and sulfide, and the high abundance of metal in TE 001, are unlike ureilites. One possibility is that a ferroan, chromite-bearing, pyroxene-poor ureilite was invaded (possibly due to impact) by a metallic liquid (low S content suggests very high temperature), resulting in complete melting of pyroxene and smelting of olivine, with rapid recrystallization of melted silicate as plagioclase + glass. Alternatively, a pre-existing metal-rich ureilite assemblage may have been impact melted. Additional types of data will be obtained to evaluate these hypotheses (i.e., is the metal indigenous?) and assess affinity to ureilites.

olivine↗

Materials Data on KTe by Materials Project

KTe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are two shorter (3.62 Å) and four longer (3.66 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are four shorter (3.58 Å) and two longer (3.62 Å) K–Te bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Te1- atoms. There are one shorter (2.84 Å) and one longer (3.66 Å) Te–Te bond lengths. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six K1+ and one Te1- atom. The Te–Te bond length is 2.83 Å.

36 MATERIALS SCIENCE↗

Materials Data on Na4Ge2Te5 by Materials Project

Na4Ge2Te5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Na–Te bond distances ranging from 3.21–3.74 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–Te bond distances ranging from 3.21–3.62 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Na–Te bond distances ranging from 3.22–3.61 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Na–Te bond distances ranging from 3.18–3.63 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.69 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the third Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted corner and edge-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–86°. In the fifth Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted corner and edge-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–84°.

36 MATERIALS SCIENCE↗

Materials Data on Nb2Te6I by Materials Project

Nb2Te6I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb2Te6I sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–3.05 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 7-coordinate geometry to six Te1- and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.75–3.00 Å. The Nb–I bond length is 2.89 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to three Nb+3.50+, one Te1-, and two equivalent I1- atoms. The Te–Te bond length is 2.82 Å. There are one shorter (3.62 Å) and one longer (3.86 Å) Te–I bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to two Nb+3.50+ and one Te1- atom. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Nb+3.50+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one I1- atom. The Te–I bond length is 3.34 Å. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Nb+3.50+ atoms. In the sixth Te1- site, Te1- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. I1- is bonded in a 1-coordinate geometry to one Nb+3.50+ and three Te1- atoms.

36 MATERIALS SCIENCE↗

Materials Data on K2Te2As by Materials Project

K2AsTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.85 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.78 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.48–3.74 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.62–3.92 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two equivalent Te2- atoms. Both As–Te bond lengths are 2.64 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two equivalent Te2- atoms. Both As–Te bond lengths are 2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one As2+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one As2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na2Te2As by Materials Project

Na2AsTe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.17–3.62 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.22–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.22–3.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.17–3.87 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) As–Te bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) As–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Na1+ and one As2+ atom to form distorted TeNa6As pentagonal bipyramids that share corners with two equivalent TeNa5As pentagonal pyramids, edges with two equivalent TeNa6As pentagonal bipyramids, and edges with three equivalent TeNa5As pentagonal pyramids. In the second Te2- site, Te2- is bonded to five Na1+ and one As2+ atom to form distorted TeNa5As pentagonal pyramids that share corners with two equivalent TeNa6As pentagonal bipyramids, corners with two equivalent TeNa5As pentagonal pyramids, and edges with three equivalent TeNa6As pentagonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2Cd3Te4 by Materials Project

Rb2Cd3Te4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.22 Å. In the third Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.87–4.07 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.83–3.03 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.79–3.01 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.82–2.99 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cd2+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Cd2+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms.

36 MATERIALS SCIENCE↗