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Preparation and Crystal Structure of Sodium Iron Hydrogen Phosphate, NaFe(HPO 4 )(H 2 PO 4 ) 2 · H 2 O
Author(s) -
Anissimova N.,
Ilyukhin A.,
Chudinova N.,
Glaum R.
Publication year - 1998
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/(sici)1521-3749(199809)624:9<1509::aid-zaac1509>3.0.co;2-e
Subject(s) - orthorhombic crystal system , crystallography , octahedron , chemistry , lattice energy , crystal structure , hydrogen bond , ionic radius , molecule , maple , iron phosphate , phosphate , ion , organic chemistry , botany , biology
Single crystals of sodium iron hydrogen phosphate, NaFe(HPO 4 )(H 2 PO 4 ) 2 · H 2 O, were prepared hydrothermally by heating a mixture of Fe 2 O 3 , H 3 PO 4 and Na 2 CO 3 with a small amount of water. It crystallizes orthorhombic (Pbcn (N° 60), Z = 8, a = 872.91(7), b = 1249.54(8), c = 1894.4(1) pm). The crystal structure was solved by using 1121 unique reflections I > 2σ(I) and refined for a final conventional residual R = 0.039 (188 variables, 25 atoms including hydrogen in the asymmetric unit). The main feature of the crystal structure is a ReO 3 ‐like network formed by hydrogenphosphate‐, dihydrogenphosphate‐groups and Fe O 6 octahedra with channels along the [201], [010] and [201] directions. Na + and H 2 O molecules are occupying these channels. Effective Coordination Numbers (ECoN), Mean Fictive Ionic Radii (MEFIR) and the Madelung Part of Lattice Energy (MAPLE) are calculated for the title compound.