Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia
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The crystal structure of the mineral picotpaulite, TlFe2S 3, was solved and refined using single-crystal X-ray diffraction data collected at room temperature. The symmetry is orthorhombic, space group Cmcm, with unit-cell parameters: a = 9.083(6), b = 10.754(6), c = 5.412(4) Å, V = 528.6(6) Å3, Z = 4. The structure was refined to the conventional R factor 0.0532 for 226 independent reflections with I > 2σ(I) and 21 variables. Picotpaulite is isostructural with minerals rasvumite (KFe2S3) and pautovite (CsFe2S 3), as well as with a number of synthetic compounds belonging to the CsCu2Cl3 structure type. The structure consists of double chains of FeS4-tetrahedra running along [001] interconnected by TlS10 coordination polyhedra, which form zig-zag chains along the same direction. The Fe-Fe distances between neighbours along the chain direction and perpendicular to it are 2.706(2) and 2.693(6) Å, respectively, indicating strong Fe-Fe interactions. The average oxidation state of Fe is +2.5,... achieved by electron transfer over the close Fe sites. Thallium coordination polyhedron can be described as a combination of a square antiprism adjacent to a trigonal prism. The 6s2 electrons of Tl behave as an inert pair and the atom is situated in the centroid of its coordination.
Keywords:
Crystal structure / Electron delocalization / Fe-Fe interactions / Mixed valence / Picotpaulite / s2 inert pairSource:
Acta Chimica Slovenica, 2008, 55, 4, 801-809Publisher:
- Slovenian Chemical Society
Funding / projects:
- Financial support of the Danish Natural Science Research Council.
- Strukturna i funkcionalna hemija nekih prelaznih i postprelaznih elemenata (RS-MESTD-MPN2006-2010-142030)
Institution/Community
Tehnološko-metalurški fakultetTY - JOUR AU - Balić-Žunić, Tonči AU - Karanović, Ljiljana AU - Poleti, Dejan PY - 2008 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5556 AB - The crystal structure of the mineral picotpaulite, TlFe2S 3, was solved and refined using single-crystal X-ray diffraction data collected at room temperature. The symmetry is orthorhombic, space group Cmcm, with unit-cell parameters: a = 9.083(6), b = 10.754(6), c = 5.412(4) Å, V = 528.6(6) Å3, Z = 4. The structure was refined to the conventional R factor 0.0532 for 226 independent reflections with I > 2σ(I) and 21 variables. Picotpaulite is isostructural with minerals rasvumite (KFe2S3) and pautovite (CsFe2S 3), as well as with a number of synthetic compounds belonging to the CsCu2Cl3 structure type. The structure consists of double chains of FeS4-tetrahedra running along [001] interconnected by TlS10 coordination polyhedra, which form zig-zag chains along the same direction. The Fe-Fe distances between neighbours along the chain direction and perpendicular to it are 2.706(2) and 2.693(6) Å, respectively, indicating strong Fe-Fe interactions. The average oxidation state of Fe is +2.5, achieved by electron transfer over the close Fe sites. Thallium coordination polyhedron can be described as a combination of a square antiprism adjacent to a trigonal prism. The 6s2 electrons of Tl behave as an inert pair and the atom is situated in the centroid of its coordination. PB - Slovenian Chemical Society T2 - Acta Chimica Slovenica T1 - Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia EP - 809 IS - 4 SP - 801 VL - 55 UR - https://hdl.handle.net/21.15107/rcub_technorep_5556 ER -
@article{ author = "Balić-Žunić, Tonči and Karanović, Ljiljana and Poleti, Dejan", year = "2008", abstract = "The crystal structure of the mineral picotpaulite, TlFe2S 3, was solved and refined using single-crystal X-ray diffraction data collected at room temperature. The symmetry is orthorhombic, space group Cmcm, with unit-cell parameters: a = 9.083(6), b = 10.754(6), c = 5.412(4) Å, V = 528.6(6) Å3, Z = 4. The structure was refined to the conventional R factor 0.0532 for 226 independent reflections with I > 2σ(I) and 21 variables. Picotpaulite is isostructural with minerals rasvumite (KFe2S3) and pautovite (CsFe2S 3), as well as with a number of synthetic compounds belonging to the CsCu2Cl3 structure type. The structure consists of double chains of FeS4-tetrahedra running along [001] interconnected by TlS10 coordination polyhedra, which form zig-zag chains along the same direction. The Fe-Fe distances between neighbours along the chain direction and perpendicular to it are 2.706(2) and 2.693(6) Å, respectively, indicating strong Fe-Fe interactions. The average oxidation state of Fe is +2.5, achieved by electron transfer over the close Fe sites. Thallium coordination polyhedron can be described as a combination of a square antiprism adjacent to a trigonal prism. The 6s2 electrons of Tl behave as an inert pair and the atom is situated in the centroid of its coordination.", publisher = "Slovenian Chemical Society", journal = "Acta Chimica Slovenica", title = "Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia", pages = "809-801", number = "4", volume = "55", url = "https://hdl.handle.net/21.15107/rcub_technorep_5556" }
Balić-Žunić, T., Karanović, L.,& Poleti, D.. (2008). Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia. in Acta Chimica Slovenica Slovenian Chemical Society., 55(4), 801-809. https://hdl.handle.net/21.15107/rcub_technorep_5556
Balić-Žunić T, Karanović L, Poleti D. Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia. in Acta Chimica Slovenica. 2008;55(4):801-809. https://hdl.handle.net/21.15107/rcub_technorep_5556 .
Balić-Žunić, Tonči, Karanović, Ljiljana, Poleti, Dejan, "Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia" in Acta Chimica Slovenica, 55, no. 4 (2008):801-809, https://hdl.handle.net/21.15107/rcub_technorep_5556 .