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NaPtTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPtTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.16 Å. Pt is bonded in a linear geometry to two equivalent Tl atoms. Both Pt–Tl bond lengths are 2.60 Å. Tl is bonded in a linear geometry to one Na and one Pt atom.
ScTiTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScTiTl2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.90 Å. Ti is bonded in a linear geometry to two equivalent Tl atoms. Both Ti–Tl bond lengths are 2.82 Å. Tl is bonded in a linear geometry to one Sc and one Ti atom.
The reaction of Tl(OTf) with 2 equiv of bis(diisopropylamino)cyclopropenylidene (BAC) in THF results in formation of [Tl(BAC) 2 (OTf)] (1) in moderate yields. Subsequent reaction of 1 with [K][H 2 -9-BBN] ([H 2 -9-BBN] − = dihydrido 9-boratabicyclo[3.3.1]nonane) in THF results in formation of [Tl(BAC)(μ-H 2 -9-BBN)] 2 (3), also in moderate yield. Complex 3 is the first reported thallium borohydride. We attribute its thermal stability to the strong donor ability of the BAC co-ligand. Both 1 and 3 exhibit trigonal pyramidal geometries about Tl + in the solid-state, indicative of the presence of stereochemically active lone pairs. The hydride environment in 3 is calculated to exhibit a 3.9 ppm downfield shift attributed to spin-orbit effects from the adjacent Tl center.
The rapid development of foundation potentials (FPs) in machine learning interatomic potentials demonstrates the possibility for generalizable learning of the universal potential energy surface. The accuracy of FPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning (TL) problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r 2 SCAN hinder cross-functional transferability. By benchmarking different TL approaches on the MP-r 2 SCAN dataset, we demonstrate the importance of elemental energy referencing in the TL of FPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through TL, even with a target dataset of sub-million structures. We highlight the importance of proper TL and multi-fidelity learning in creating next-generation FPs on high-fidelity data.
The electron cyclotron (EC) heating & current drive (H&CD) system on ITER provides plasma heating by generating, transmitting, and launching high-intensity, high-frequency (170 GHz) electromagnetic wave energy steerable across the plasma cross-section. The transmission line (TL) subsystem connects the Matching Optics Unit (MOU) on each of the 24 gyrotrons to the 32 feed points in the four upper launchers and the 24 feed points in the equatorial launcher. Each TL must be able to operate at up to 1.2 MW of input power for up to 1 hour pulse lengths. The TL system contains 50 mm water-cooled corrugated waveguide, 90o miter bends, 140o miter bends, polarizer miter bend pairs, switches, expansion units, pumpouts, DC breaks, MOU-TL adapters, Radio Frequency (RF) loads, and isolation shutter valves. A detailed finite element analysis has been used to verify the thermo-mechanical performance of each component. The microwave performance has been analyzed using a 2-D electromagnetic code combined with a Monte Carlo code. This approach allows the impact of manufacturing and installation tolerances to be assessed and optimized to provide a high probability of achieving the system performance requirements. Prototypes of the waveguide and TL components have been fabricated and tested at high-power. Production contracts are now being issued for fabrication and delivery of the waveguide and components to ITER.
Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.
We describe the development of the tangent linear (TL) and adjoint models of the Model for Prediction Across Scales (MPAS)-CO 2 transport model, which is a global online chemical transport model developed upon the non-hydrostatic Model for Prediction Across Scales – Atmosphere (MPAS-A). The primary goal is to make the model system a valuable research tool for investigating atmospheric carbon transport and inverse modeling. First, we develop the TL code, encompassing all CO 2 transport processes within the MPAS-CO 2 forward model. Then, we construct the adjoint model using a combined strategy involving re-calculation and storage of the essential meteorological variables needed for CO 2 transport. This strategy allows the adjoint model to undertake a long-period integration with moderate memory demands. To ensure accuracy, the TL and adjoint models undergo vigorous verifications through a series of standard tests. The adjoint model, through backward-in-time integration, calculates the sensitivity of atmospheric CO 2 observations to surface CO 2 fluxes and the initial atmospheric CO 2 mixing ratio. To demonstrate the utility of the newly developed adjoint model, we conduct simulations for two types of atmospheric CO 2 observations, namely the tower-based in situ CO 2 mixing ratio and satellite-derived column-averaged CO 2 mixing ratio (X CO 2 ). A comparison between the sensitivity to surface flux calculated by the MPAS-CO 2 adjoint model with its counterpart from CarbonTracker–Lagrange (CT-L) reveals a spatial agreement but notable magnitude differences. These differences, particularly evident for X CO 2 , might be attributed to the two model systems' differences in the simulation configuration, spatial resolution, and treatment of vertical mixing processes. Moreover, this comparison highlights the substantial loss of information in the atmospheric CO 2 observations due to CT-L's spatial domain limitation. Furthermore, the adjoint sensitivity analysis demonstrates that the sensitivities to both surface flux and initial CO 2 conditions spread out throughout the entire Northern Hemisphere within a month. MPAS-CO 2 forward, TL, and adjoint models stand out for their calculation efficiency and variable-resolution capability, making them competitive in computational cost. In conclusion, the successful development of the MPAS-CO 2 TL and adjoint models, and their integration into the MPAS-CO 2 system, establish the possibility of using MPAS's unique features in atmospheric CO 2 transport sensitivity studies and in inverse modeling with advanced methods such as variational data assimilation.
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.
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.
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.
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.
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°.
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.
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.
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.
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.
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.
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.