Distribution of Bi in the crystal structure of Bi-rich jamesonite, FePb 4 (Sb 5.48 Bi 0.52 ) Σ6 S 14

[摘要] Crystal structure of Bi-rich jamesonite, FePb4Sb6S14, from Kutná Hora ore district, Czech Republic was solved fromsingle-crystal X‑ray diffraction data to establish whether bismuth shows a preference for any of the three antimonysites in the structure and whether increasing content of the element is placed in one specific site in the structure or isdistributed over more sites. Jamesonite is monoclinic, P21/c, with a = 4.0237(3), b = 19.1136(17), c = 15.7813(15) Å,β = 91.799(7)°, V = 1213.10(18) Å3, Z = 2, Dcalc. = 5.7746 g·cm–3. The structural formula derived from the refinementis FePb4(Sb5.48Bi0.52)Σ6S14. The structure refinement (R = 5.22 %) of a needle-like crystal documents that out of threeantimony sites in the structure, bismuth shows a preference for Sb1 and Sb3 sites in the lone-electron pair micelle ofthe [Pb4Sb6S13] substructure motif while the site Sb2 closest to the Fe octahedron is least inclined to accept bismuth.The refinement also reveals that bismuth content is simultaneously distributed over all three antimony sites and that theplacement of bismuth first and preferentially into one antimony site does not take place.

[学科分类] 自动化工程

[关键词] Bi-rich jamesonite;crystal structure;distribution of Bi;prediction;Kutná Hora;Czech Republic