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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Coherently coupled carrier and phonon dynamics in elemental tellurium probed by extreme ultraviolet transient absorption

The narrow band-gap semiconductor elemental tellurium (Te) has a unique electronic structure due to strong spin-orbit splitting and a lack of inversion symmetry of its helical lattice. Using broadband extreme ultraviolet core-level transient absorption, we simultaneously measure the coherently coupled photoinduced carrier and lattice dynamics at the Te N4,5 edge initiated by a few-cycle NIR pulse. Ultrafast excitation of carriers leads to a coherently excited A1 phonon oscillation and the generation of a hot carrier population distribution that oscillates in temperature, and the phonon excursion and hot carrier temperature are π out of phase with respect to each other. The depths of modulation suggest a significant coupling between the electronic and lattice degrees of freedom in Te. A long-lived shift of the absorption edge suggests an excited state of Te in another equilibrium potential energy surface that lives on the order of the carrier recombination timescale. The observed phonon-induced oscillations of the hot carriers are supportive of a change in the metallicity, whereby Te becomes more metallic with increasing phonon-induced displacement. Additionally, near the Fermi level we observe an energy-dependent phase of the displacive excitation of the A1 phonon mode. The discovery of coherent coupling between the lattice and hot carriers in Te provides the basis to investigate coherent interactions between spin and orbital degrees of freedom. The results spectrally and temporally resolve the correlation between photoexcited hot carriers and coherent lattice excitations, providing insight on the optical manipulation of the Te electronic structure at high carrier densities exceeding 1021cm−3.

Adelman, Jonah R↗
DOE OSTI2020

Adsorption-controlled growth of MnTe(Bi2Te3)n by molecular beam epitaxy exhibiting stoichiometry-controlled magnetism

We report the growth of the intrinsic magnetic topological system MnTe ( Bi 2 Te 3 ) n by molecular beam epitaxy. By mapping the temperature and the Bi:Mn flux ratio, it is shown that there is a narrow growth window for the n = 1 phase Mn Bi 2 Te 4 with 2.0 < Bi : Mn < 2.6 at 225°C. In this work, the films are stoichiometric and excess Bi and Te is not incorporated. At higher flux ratios (Bi:Mn≥4.5) it is found that the n = 2 Mn Bi 4 Te 7 phase is stabilized. Transport measurements indicate that the Mn Bi 2 Te 4 and Mn Bi 4 Te 7 undergo magnetic transitions around 25 and 10 K, respectively, consistent with antiferromagnetic phases found in the bulk. Further, for Mn-rich conditions (Bi:Mn<2), ferromagnetism emerges that exhibits a clear hysteretic state in the Hall effect, which likely indicates Mn-doped Mn Bi 2 Te 4 . Understanding how to grow ternary chalcogenide phases is the key to synthesizing new materials and to interface magnetism and topology, which together are routes to realize and control exotic quantum phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2022

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on LiGa3Te5 by Materials Project

LiGa3Te5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form distorted LiTe6 octahedra that share corners with four equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Li–Te bond distances ranging from 3.01–3.42 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Li–Te bond lengths are 2.86 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbTe6S16(OF5)6 by Materials Project

AgS16SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AgS16 cluster and one SbTe6(OF5)6 cluster. In the AgS16 cluster, Ag1+ is bonded in a distorted linear geometry to four S atoms. There are two shorter (2.66 Å) and two longer (3.04 Å) Ag–S bond lengths. There are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) S–S bond lengths. In the fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two S atoms. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. In the SbTe6(OF5)6 cluster, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. All Te–F bond lengths are 1.88 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te6+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO2F by Materials Project

KTeO2F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to three O2- and three F1- atoms. There are two shorter (2.67 Å) and one longer (3.05 Å) K–O bond lengths. There are two shorter (2.60 Å) and one longer (2.71 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.28 Å. There are one shorter (2.83 Å) and one longer (3.00 Å) K–F bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.90 Å. The Te–F bond length is 2.15 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. The Te–F bond length is 2.14 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. The Te–F bond length is 2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted tetrahedral geometry to three K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Te6Cl6O13 by Materials Project

(CdCl3)2Cd2Te6O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CdCl3 ribbon oriented in the (1, 0, 0) direction and one Cd2Te6O13 sheet oriented in the (0, 0, 1) direction. In the CdCl3 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.60–2.80 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.81 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the Cd2Te6O13 sheet, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.36–2.83 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.84 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.23 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.73 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth 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 1.97–2.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.20 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and three Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and three Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4(BrF3)2 by Materials Project

C4Te(BrF3)2 is Hg_xSn structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C4Te(BrF3)2 cluster. there are eight inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. Both C–F bond lengths are 1.33 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the fifth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two F1- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. In the sixth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.36 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.15 Å. The C–F bond length is 1.35 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.16 Å. The C–F bond length is 1.35 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two C+2.50+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–3.49 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two C+2.50+ and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.62–3.26 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 3.35–3.47 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.34–3.56 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and one Br1- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ and two Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.57 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.04 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.27 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the third Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.94 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Te3 by Materials Project

Bi2Te3 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.14 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.13 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.28 Å. In the second Te2- site, Te2- is bonded to six Te2- atoms to form edge-sharing TeTe6 octahedra. All Te–Te bond lengths are 3.28 Å. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSc3(CuTe3)2 by Materials Project

CsSc3(CuTe3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.91–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.90–3.02 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share corners with two ScTe6 octahedra, corners with four CuTe4 tetrahedra, and edges with six ScTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cu–Te bond distances ranging from 2.61–2.71 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms.

36 MATERIALS SCIENCE↗