Crystal and Molecular Structure of Potassium Tetrachlorothallate(III).

Glaser, Julius; Aurivillius, Bengt; Wahlström, Ebba; Malmros, Gunnar; Sjöblom, Johan; Strand, T. G.; Sukhoverkhov, V. F.

doi:10.3891/acta.chem.scand.34a-0075

Cited by 15 publications

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“…In chrysothallite, the TlÀCl distances vary in the range 2.26À2.82 Å , whereas the KÀCl distances vary between 3.07 and 3.46 Å . The distances Tl 3+ ÀCl À in well-studied synthetic chlorides are as follows (Å ): KTl 3+ Cl 4 2.42 (Glaser, 1980), Tl + Tl 3+ Cl 4 2.42 (Thiele and Rink, 1975), Tl + 3 Tl 3+ Cl 6 2.51À2.73 (Boehme et al, 1980), K 3 Tl 3 + Cl 6 •2H 2 O 2.55À2.56 (Hoard and Goldstein, 1935), K 2 Tl 3+ Cl 5 •2H 2 O 2.48À2.79 (Thiele and Grunwald, 1983). The distances Tl + ÀC À in the same chlorides are as follows (Å ; for references see above): Tl + Tl 3+ Cl 4 3.27À3.29, Tl + 3 Tl 3+ Cl 6 3.03À3.83.…”

Section: Discussionmentioning

confidence: 99%

Chrysothallite K₆Cu₆Tl³⁺Cl₁₇(OH)₄·H₂O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

et al. 2015

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A new mineral chrysothallite K 6 Cu 6 Tl 3+ Cl 17 (OH) 4 ·H 2 O was found in two active fumaroles, Glavnaya Tenoritovaya and Pyatno, at the Second scoria cone of the Northern Breakthrough of the Great Tolbachik Fissure Eruption, Tolbachik volcano, Kamchatka, Russia. Chrysothallite seems to be a product of the interactions involving high-temperature sublimate minerals, fumarolic gas and atmospheric water vapour at temperatures not higher than 150ºC. It is associated with belloite, avdoninite, chlorothionite, sanguite, eriochalcite, mitscherlichite, sylvite, carnallite and kainite at Glavnaya Tenoritovaya and with belloite, avdoninite, chlorothionite, eriochalcite, atacamite, halite, kröhnkite, natrochalcite, gypsum and antlerite at Pyatno. The mineral forms equant-to-thick tabular crystals up to 0.05 mm, typically combined in clusters or crusts up to 1 mm across. Crystal forms are: {001}, {100}, {110}, {101} and {102}. Chrysothallite is transparent, bright golden-yellow to light yellow in finely crystalline aggregates. The lustre is vitreous. The mineral is brittle. Cleavage was not observed, the fracture is uneven. D meas = 2.95(2), D calc = 2.97 g cm À3 . Chrysothallite is optically uniaxial (+), o = 1.720(5), e = 1.732(5). The Raman spectrum is given. The chemical composition (wt.%, electron-microprobe data, H 2 O calculated based on the crystal structure data) is: K 15.92, Cu 24.56, Zn 1.38, Tl 13.28, Cl 40.32, H 2 O(calc.) 3.49, total 98.95. The empirical formula, calculated on the basis of 17 Cl + 5 O a.p.f.u., is: K 6.09 (Cu 5.78 Zn 0.32 ) S6.10 Tl 0.97 Cl 17 [(OH) 3.80 O 0.20 ]·H 2 O.Chrysothallite is tetragonal, I4/mmm, a = 11.3689(7), c = 26.207(2) Å , V = 3387.3(4) Å 3 , Z = 4. The strongest reflections of the powder X-ray pattern [d,Å (I)(hkl)] are: 13.. The crystal structure (solved from single-crystal X-ray diffraction data, R = 0.0898) is unique. Its basic structural unit is a (001) layer of edge-sharing distorted CuCl 4 (OH) 2 octahedra. Two Tl 3+ cations occupy the centre of isolated TlCl 6 and TlCl 4 (H 2 O) 2 octahedra connected to each other and to the Cu polyhedral layers via KCl 6 and KCl 9 polyhedra. The name reflects the bright golden-yellow colour of the mineral (from the Greek χρυσόϛ , gold) and the presence of thallium. Chrysothallite is the second known mineral with species-defining trivalent thallium.

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Section: Discussionmentioning

confidence: 99%

Chrysothallite K₆Cu₆Tl³⁺Cl₁₇(OH)₄·H₂O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

et al. 2015

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“…Such distances are typical for trivalent thallium. In the synthetic analogue of kalithallite the distances Tl 3+ –Cl – vary from 2.55 to 2.56 Å (Hoard and Goldstein, 1935) and in other well-studied synthetic chlorides are as follows: KTl 3+ Cl 4 2.42 (Glaser, 1980), Tl + Tl 3+ Cl 4 2.42 (Thiele and Rink, 1975), Tl + 3 Tl 3+ Cl 6 2.51–2.73 (Boehme et al , 1980), K 2 Tl 3+ Cl 5 ⋅2H 2 O 2.48–2.79 Å (Thiele and Grunwald, 1983). In contrast, the distances Tl + –Cl – in the same chlorides are as follows (for references see above): Tl + Tl 3+ Cl 4 3.27–3.29 and Tl + 3 Tl 3+ Cl 6 3.03–3.83 Å.…”

Section: Discussionmentioning

confidence: 99%

Kalithallite, K₃Tl³⁺Cl₆⋅2H₂O, a new mineral with trivalent thallium from the Tolbachik volcano, Kamchatka, Russia

Pekov

Krzhizhanovskaya

Yapaskurt

et al. 2022

MinMag

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A new mineral kalithallite, K3Tl 3+ Cl6•2H2O, was found in an active fumarole belonging to the Northern fumarole field at the First scoria cone of the Northern Breakthrough of the Great Tolbachik Fissure Eruption, Tolbachik volcano, Kamchatka, Russia. Kalithallite is a product of the relatively low-temperature (70-150°C) interactions involving high-temperature sublimate minerals, volcanic gas and atmospheric water vapour. The associated minerals are cryobostryxite KZnCl3•2H2O, halite, sylvite, opal, and gypsum. Kalithallite forms lamellar to tabular crystals up to 5 × 30 × 40 μm 3 combined in open-work aggregates up to 1 mm across. It is transparent, colourless in individuals and white to pale cream-coloured or pale beige in aggregates, with vitreous lustre. Dcalc = 3.01 g•cm -3 . Kalithallite is optically uniaxial (-), ε = 1.656(3), ω =

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“…73 Finally, we also selected some thallium halides, namely the tetrahedral KTlCl 4 (26), KTlBr obtained from the CCDC database 76 and the NMR calculation was run in gas and methanol in order to approximately mimic the longrange dielectric effect of the medium. The CCDC deposition numbers for the selected geometries are 1595508 for 26 77 ; 1607528 for 27 78 ; 1113432 for 28 79 ; 1605583 for 29 80 ; 1605584 for 30. 80 For the sake of comparison (see Section 3), we also used the geometry of the…”

Section: Computational Detailsmentioning

confidence: 99%

Computational NMR spectroscopy of ²⁰⁵Tl

Saielli

2023

J Comput Chem

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We have investigated the NMR chemical shift of 205Tl in several thallium compounds, ranging from small covalent Tl(I) and Tl(III) molecules to supramolecular complexes with large organic ligands and some thallium halides. NMR calculations were run at the ZORA relativistic level, with and without spin‐orbit coupling using few selected GGA and hybrid functionals, namely BP86, PBE, B3LYP, and PBE0. We also tested solvent effects both at the optimization level and at the NMR calculation step. At the ZORA‐SO‐PBE0 (COSMO) level of theory we find a very good performance of the computational protocol that allows to discard or retain possible structures/conformations based on the agreement between the calculated chemical shift and the experimental value.

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Crystal and Molecular Structure of Potassium Tetrachlorothallate(III).

Cited by 15 publications

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Chrysothallite K₆Cu₆Tl³⁺Cl₁₇(OH)₄·H₂O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

Chrysothallite K₆Cu₆Tl³⁺Cl₁₇(OH)₄·H₂O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

Kalithallite, K₃Tl³⁺Cl₆⋅2H₂O, a new mineral with trivalent thallium from the Tolbachik volcano, Kamchatka, Russia

Computational NMR spectroscopy of ²⁰⁵Tl

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Crystal and Molecular Structure of Potassium Tetrachlorothallate(III).

Cited by 15 publications

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Chrysothallite K6Cu6Tl3+Cl17(OH)4·H2O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

Chrysothallite K6Cu6Tl3+Cl17(OH)4·H2O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

Kalithallite, K3Tl3+Cl6⋅2H2O, a new mineral with trivalent thallium from the Tolbachik volcano, Kamchatka, Russia

Computational NMR spectroscopy of 205Tl

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Chrysothallite K₆Cu₆Tl³⁺Cl₁₇(OH)₄·H₂O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

Chrysothallite K₆Cu₆Tl³⁺Cl₁₇(OH)₄·H₂O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia

Kalithallite, K₃Tl³⁺Cl₆⋅2H₂O, a new mineral with trivalent thallium from the Tolbachik volcano, Kamchatka, Russia

Computational NMR spectroscopy of ²⁰⁵Tl