SEARCH · Engineering Papers

Results for “Tl”

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.

SourceResearch connectionFrom yearThrough year

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

At least 685 records · Page 38

All sources NASA NTRS DOE OSTI

NASA NTRS1986

Thermoluminescence and the shock and reheating history of meteorites. III - The shergottites

Thermoluminescence (TL) measurements on Shergotty, ALHA 77005, Zagami, and EETA 79001 (lithology A) have been used to obtain further information on the shock history of these meteorites. The level of TL sensitivity in the shergottites varied by a factor of 10, but was always low, probably reflecting the amount of crystalline material in the maskelynite. There are trends in the TL peak temperature, peak width, and TL sensitivity which are believed to be associated with different proportions of feldspar in high- and low-temperature forms. This interpretation is consistent with the observed changes induced in the TL properties by annealing shergottites at 400-900 C. It is suggested that the observed trends were produced during postshock crystallization at a variety of cooling rates, the increasing order of cooling rate being EETA 79001, Zagami, ALHA 77005, and Shergotty, and that there is high-temperature feldspar present in all the samples. This implies a postshock temperature above 600 C, and a small (less than 10 m) size of the ejecta. Current theories are well able to explain how objects of this size could have been ejected from Mars.

Hasan, F. A.↗

NASA NTRS1987

Chemical and physical studies of type 3 chondrites. VIII - Thermoluminescence and metamorphism in the CO chondrites

A possible relationship between the thermoluminescence (TL) properties of CO chondrites and their metamorphic history was investigated by measuring the TL properties of seven normal CO chondrites and of the Colony and the Allan Hills A77307 (ALHA 77307) CO-related chondrites. With the exception of Colony and ALHA 77307, whose maximum induced TL emission is at approximately 350 C, the CO chondrites were found to exhibit two TL peaks: a 130 C and a 250 C peaks. Among the CO chondrites, the 130 C peak showed a 100-fold range in TL sensitivity and was found to correlate with various metamorphism-related phenomena, such as silicate heterogeneity, metal composition, and McSween's metamorphic subtypes. The peak at 250 did not show these correlations and, with exception of Colony, showed little variation.

Keck, Bradly D.↗

NASA NTRS1991

The natural thermoluminescence of meteorites. II - Meteorite orbits and orbital evolution

The present consideration of natural thermoluminescence (TL) data for 26 meteorites leads to calculation results for equilibrium natural TL level in ordinary chondrites that are indicative of TL's usefulness as an indicator of perihelion. Comparisons of data with cosmic ray exposure ages shows natural TL levels to be partly related to exposure age; meteorites with high exposure ages have generally lower ranges of natural TL than those with low ages, perhaps reflecting orbital evolution in light of the evolution of mature meteorite orbits to lower perihelia. It is confirmed that only a small proportion of meteorites have had low-perihelia orbits over the most recent 100,000 years.

Benoit, P. H.↗

NASA NTRS1993

The natural thermoluminescence of meteorites. V - Ordinary chondrites at the Allan Hills ice fields

Natural thermoluminescence (TL) data have been obtained for 167 ordinary chondrites from the ice fields in the vicinity of the Allan Hills in Victoria Land, Antarctica, in order to investigate their thermal and radiation history, pairing, terrestrial age, and concentration mechanisms. Natural TL values for meteorites from the Main ice field are fairly low, while the Farwestern field shows a spread with many values 30-80 krad, suggestive of less than 150-ka terrestrial ages. There appear to be trends in TL levels within individual ice fields which are suggestive of directions of ice movement at these sites during the period of meteorite concentration. These directions seem to be confirmed by the orientations of elongation preserved in meteorite pairing groups. The proportion of meteorites with very low natural TL levels at each field is comparable to that observed at the Lewis Cliff site and for modern non-Antarctic falls and is also similar to the fraction of small perihelia orbits calculated from fireball and fall observations. Induced TL data for meteorites from the Allan Hills confirm trends which show that a select group of H chondrites from the Antarctic experienced a different extraterrestrial thermal history to that of non-Antarctic H chondrites.

Benoit, Paul H.↗

NASA NTRS2004

Spectral Index and Quasi-Periodic Oscillation Frequency Correlation in Black Hole (BH) Sources: Observational Evidence of Two Phases and Phase Transition in BHs

Recent studies have shown that strong correlations are observed between the low frequencies (1-10 Hz) of quasiperiodic oscillations (QPOs) and the spectral power law index of several Black Hole (BH) candidate sources, in low hard states, steep power-law (soft) states and in transition between these states. The observations indicate that the X-ray spectrum of such state (phases) show the presence of a power-law component and are sometimes related to simultaneous radio emission indicated the probable presence of a jet. Strong QPOs (less than 20% rms) are present in the power density spectrum in the spectral range where the power-law component is dominant ( i.e. 60-90% ). This evidence contradicts the dominant long standing interpretation of QPOs as a signature of the thermal accretion disk. We present the data from the literature and our own data to illustrate the dominance of power-law index-QPO frequency correlations. We provide a model, that identifies and explains the origin of the QPOs and how they are imprinted on the properties of power-law flux component. We argue the existence of a bounded compact coronal region which is a natural consequence of the adjustment of Keplerian disk flow to the innermost sub-Keplerian boundary conditions near the central object and that ultimately leads to the formation of a transition layer (TL) between the adjustment radius and the innermost boundary. The model predicts two phases or states dictated by the photon upscattering produced in the TL: (1) hard state, in which the TL is optically thin and very hot (kT approx. greater than 50 keV) producing photon upscattering via thermal Componization; the photon spectrum index Gamma appprox.1.5 for this state is dictated by gravitational energy release and Compton cooling in an optically thin shock near the adjustment radius; (2) a soft state which is optically thick and relatively cold (approx. less than 5 keV); the index for this state, Gamma approx. 2.8 is determined by soft-photon upscattering and photon trapping in converging flow into BH. In the TL model for corona the QPO frequency vnu(sub high) is related to the gravitational (close to Keplerian) frequency nu(sub K) at the outer (adjustment) radius and nu(sub low) is related to the TL s normal mode (magnetoacoustic) oscillation frequency nu(sub MA). The observed correlations between index and low and high QPO frequencies are readily explained in terms of this model. We also suggest a new method for evaluation of the BH mass using the index-frequency correlation.

Titarchuk, Lev↗

NASA NTRS2004

Spectral Index and Quasi-Periodic Oscillation Frequency Correlation in Black Hole Sources: Observational Evidence of Two Phases and Phase Transition in Black Holes

Recent studies have shown that strong correlations are observed between the low frequencies (1-10 Hz) of quasi-periodic oscillations (QPOs) and the spectral power law index of several black hole (BH) candidate sources, in low (hard) states, steep power law (soft) states, and transitions between these states. The observations indicate that the X-ray spectra of such state (phases) show the presence of a power-law component and are sometimes related to simultaneous radio emission, indicating the probable presence of a jet. Strong QPOs (>20% rms) are present in the power density spectrum in the spectral range where the power-law component is dominant (i.e., 60%90%). This evidence contradicts the dominant, long-standing interpretation of QPOs as a signature of the thermal accretion disk. We present the data from the literature and our own data to illustrate the dominance of power-law index-QPO frequency correlations. We provide a model that identifies and explains the origin of the QPOs and how they are imprinted on the properties of the power-law flux component. We argue for the existence of a bounded compact coronal region that is a natural consequence of the adjustment of the Keplerian disk flow to the innermost sub-Keplerian boundary conditions near the central object and that ultimately leads to the formation of a transition layer (TL) between the adjustment radius and the innermost boundary. The model predicts two phases or states dictated by the photon upscattering produced in the TL: (1) a hard state, in which the TL is optically thin and very hot (kT approximately greater than 50 keV), producing photon upscattering via thermal Comptonization (the photon spectrum index Gamma approximates 1.7 for this state is dictated by gravitational energy release and Compton cooling in an optically thin shock near the adjustment radius), and (2) a soft state that is optically thick and relatively cold (kT approximately less than 5 keV the index for this state, Gamma approximates 2.8, is determined by soft-photon upscattering and photon trapping in a converging flow into the BH). In the TL model for the corona, the QPO frequency V(sub high) is related to the gravitational (close to Keplerian) frequency V(sub K) at the outer (adjustment) radius and v(sub low) is related to the TL's normal mode (magnetoacoustic) oscillation frequency v(sub MA) . The observed correlations between index and low and high QPO frequencies are readily explained in terms of this model. We also suggest a new method for evaluation of the BH mass using the index-frequency correlation.

Titarchuk, Lev↗

NASA NTRS2012

Experimenting with the GMAO 4D Data Assimilation

The Global Modeling and Assimilation Office (GMAO) has been working to promote its prototype four-dimensional variational (4DVAR) system to a version that can be exercised at operationally desirable configurations. Beyond a general circulation model (GeM) and an analysis system, traditional 4DV AR requires availability of tangent linear (TL) and adjoint (AD) models of the corresponding GeM. The GMAO prototype 4DVAR uses the finite-volume-based GEOS GeM and the Grid-point Statistical Interpolation (GSI) system for the first two, and TL and AD models derived ITom an early version of the finite-volume hydrodynamics that is scientifically equivalent to the present GEOS nonlinear GeM but computationally rather outdated. Specifically, the TL and AD models hydrodynamics uses a simple (I-dimensional) latitudinal MPI domain decomposition, which has consequent low scalability and prevents the prototype 4DV AR ITom being used in realistic applications. In the near future, GMAO will be upgrading its operational GEOS GCM (and assimilation system) to use a cubed-sphere-based hydrodynamics. This versions of the dynamics scales to thousands of processes and has led to a decision to re-derive the TL and AD models for this more modern dynamics, thus taking advantage of a two-dimensional MPI decomposition and improved scalability properties. With the aid of the Transformation of Algorithms in FORTRAN (l'AF) automatic adjoint generation tool and some hand-coding, a version of the cubed-sphere-based TL and AD models, with a simplified vertical diffusion scheme, is now available, enabling multiple configurations of standard implementations of 4DV AR in GEOS. Concurrent to this development, collaboration with the National Centers for Environmental Prediction (NCEP) and the Earth System Research Laboratory (ESRL) has allowed GMAO to implement a hybrid-ensemble capability within the GEOS data assimilation system. Both 3Dand 4D-ensemble capabilities are presently available thus allowing GMAO to now evaluate the performance and benefit of various ensemble and variational assimilation strategies. This presentation will cover the most recent developments taking place at GMAO and show results from various comparisons from traditional techniques to more recent ensemble-based ones.

Todling, R.↗

DOE OSTI2026

Comparison of the performance of TLD, OSL and RPL personal dosimetry systems to the American National Standard Institute (ANSI) test categories

The Laboratory Accreditation Program (LAP) tests the capability and performance of the United States Department of Energy's (USDOE) facilities to accurately measure and quantify the whole-body and extremity radiation equivalent doses to the occupational workers. The dosimetry methods used in personal dosimetry can be Thermoluminescence (TL), Optically Stimulated Luminescence (OSL) and Radiophotoluminescence (RPL), among other techniques available. Currently, the TL (LiF:Mg,Ti) and OSL (Al 2 O 3 :C) dosimetry systems are DOELAP-accredited for occupational dose measurements and regulatory reporting. In this study, the performance of a beryllium oxide (BeO) OSL dosimetry system and of a silver-doped phosphate glass RPL dosimetry system is compared against the performance of an accredited LiF:Mg,Ti TL dosimetry system. The bias and standard deviation in each of the performance test categories are compared between these three systems for exposures to photons, beta, and mixed radiation fields with the criteria established by the American National Standard Institute (ANSI) and Health Physics Society (HPS) N13.11-2022 standard. The practical implementation of the dosimetry program and its equivalency to the occupational personal equivalent dose H p (0.07) and H p (10) measurements were evaluated. The TL, OSL and RPL dosimetry systems passed the ANSI performance test criteria for H p (0.07) and H p (10) occupational dose measurements and met the DOELAP accreditation requirements.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2020

Materials Data on TlHg by Materials Project

Hg(Tl) is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Hg–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb2Tl4S11 by Materials Project

Nb2Tl4S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven S2- atoms to form distorted face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.32–2.80 Å. In the second Nb5+ site, Nb5+ is bonded to seven S2- atoms to form distorted face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.31–2.82 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.34 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.28 Å. In the third Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.46 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to two S2- atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Tl–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+, two Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Tl3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Nb5+, two equivalent Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. The S–S bond length is 2.09 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and one S2- atom. In the eighth S2- site, S2- is bonded to one Nb5+ and three Tl3+ atoms to form distorted edge-sharing SNbTl3 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+, one Tl3+, and one S2- atom. The S–S bond length is 2.07 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Nb5+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ta2Tl4S11 by Materials Project

Ta2Tl4S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S2- atoms to form distorted face-sharing TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.31–2.78 Å. In the second Ta5+ site, Ta5+ is bonded to seven S2- atoms to form distorted face-sharing TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.32–2.76 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.36 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.28 Å. In the third Tl3+ site, Tl3+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.47 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to two S2- atoms. There are one shorter (3.02 Å) and one longer (3.04 Å) Tl–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+, two Tl3+, and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+ and four Tl3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ta5+, two equivalent Tl3+, and one S2- atom. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Tl3+, and one S2- atom. The S–S bond length is 2.10 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one Ta5+, one Tl3+, and one S2- atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and one S2- atom. In the eighth S2- site, S2- is bonded to one Ta5+ and three Tl3+ atoms to form distorted edge-sharing STaTl3 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Tl3+, and one S2- atom. The S–S bond length is 2.08 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta5+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ta5+ and two Tl3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl4Bi2S5 by Materials Project

Tl4Bi2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.27 Å. In the second Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.94–3.17 Å. In the third Tl1+ site, Tl1+ is bonded to five S2- atoms to form TlS5 square pyramids that share corners with four equivalent BiS6 octahedra, edges with four BiS6 octahedra, and edges with four TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Tl–S bond distances ranging from 2.96–3.22 Å. In the fourth Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two equivalent BiS6 octahedra, edges with three BiS6 octahedra, and edges with four TlS5 square pyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Tl–S bond distances ranging from 2.92–3.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with four equivalent TlS5 square pyramids, edges with four BiS6 octahedra, and edges with four TlS5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.69–3.11 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with six BiS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.73–3.03 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and three Bi3+ atoms to form STl3Bi3 octahedra that share corners with six STl2Bi4 octahedra and edges with ten STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the second S2- site, S2- is bonded to four Tl1+ and two equivalent Bi3+ atoms to form distorted STl4Bi2 octahedra that share corners with five STl2Bi4 octahedra and edges with ten STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. In the third S2- site, S2- is bonded to two equivalent Tl1+ and four Bi3+ atoms to form STl2Bi4 octahedra that share corners with four STl3Bi3 octahedra and edges with eleven STl2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth S2- site, S2- is bonded to five Tl1+ and one Bi3+ atom to form STl5Bi octahedra that share corners with four STl2Bi4 octahedra and edges with nine STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. In the fifth S2- site, S2- is bonded to four Tl1+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing STl4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–14°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl8Ge5O14 by Materials Project

Tl8Ge5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.36 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.36 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. All Tl–O bond lengths are 2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.37 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.81 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.81 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Tl1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlBr2 by Materials Project

TlTlBr4 is Iron carbide-like structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four thallium molecules and four TlBr4 clusters. In each TlBr4 cluster, Tl is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Tl–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Tl atom. In the second Br site, Br is bonded in a single-bond geometry to one Tl atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl6SI4 by Materials Project

Tl6SI4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and four equivalent I1- atoms. The Tl–S bond length is 3.02 Å. There are two shorter (3.55 Å) and two longer (3.58 Å) Tl–I bond lengths. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent I1- atoms to form distorted corner-sharing TlSI4 square pyramids. The Tl–S bond length is 2.91 Å. All Tl–I bond lengths are 3.56 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl2PS3 by Materials Project

Tl2PS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.20–3.46 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.14 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.93 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.89 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Tl1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl6SCl4 by Materials Project

Tl6Cl4S crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one S2- and four equivalent Cl1- atoms. The Tl–S bond length is 2.94 Å. There are two shorter (3.25 Å) and two longer (3.42 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded to one S2- and four equivalent Cl1- atoms to form distorted corner-sharing TlSCl4 square pyramids. The Tl–S bond length is 2.85 Å. All Tl–Cl bond lengths are 3.25 Å. S2- is bonded in an octahedral geometry to six Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl2PSe3 by Materials Project

Tl2PSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.95 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.90 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.19–3.79 Å. In the fourth Tl1+ site, Tl1+ is bonded to six Se2- atoms to form distorted edge-sharing TlSe6 pentagonal pyramids. There are a spread of Tl–Se bond distances ranging from 3.23–3.49 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P4+ atom.

36 MATERIALS SCIENCE↗