Ab initio X-ray powder structure determination of parascorodite, Fe(H2O)2AsO4
作者： Natale Perchiazzi , Petr Ondru , Roman Skála
DOI: 10.1127/0935-1221/2004/0016-1003
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摘要: The crystal structure of parascorodite, Fe(H 2 O) AsO 4 , has been solved ab-initio from powder data. mineral is trigonal, with space group P 3 c 1, Z = 6, a 8.9232(2) A, 9.9296 (3) A. Rietveld refinement was led up to R p 4.5 %. built by the same coordination polyhedra found in its dimorph scorodite, namely slightly distorted Fe-centred octahedra and As-centred tetrahedra, but their connection lead quite different structures for two polymorphs. Parascorodite can be described terms mixed octahedral-tetrahedral “columns” including Fe2 As polyhedra, running along similar those ferrinatrite kaatialaite. These columns are interconnected threedimensional framework sharing 01 oxygen between [AsO4] tetrahedra Fe 1 octahedra, strong hydrogen bond OW…O2.
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