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Preparation and crystal structure of a new acentric caesium iron hydrogen phosphate, Cs 3 Fe 3 H 15 (PO 4 ) 9
Author(s) -
Anisimova N.,
Schülke U.,
Bork M.,
Hoppe R.,
Serafin M.
Publication year - 1996
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/zaac.19966221118
Subject(s) - orthorhombic crystal system , caesium , acentric factor , crystal structure , octahedron , crystallography , lattice energy , chemistry , ionic radius , coordination number , iron phosphate , crystal (programming language) , ion , phosphate , inorganic chemistry , organic chemistry , computer science , programming language
Single crystals of caesium iron hydrogen phosphate, Cs 3 Fe 3 H 15 (PO 4 ) 9 , 2 , were prepared hydrothermally by heating caesium iron dihydrogenphosphate, CsFe(H 2 PO 4 ) 4 , 1 , with a small amount of water. 2 crystallizes orthorhombic, space group Pna2 1 (No. 33 Int. Tab.) with Z = 4 and a = 2718(1), b = 908.1(3), c = 1280.8(4) pm. The crystal structure was solved by using 4734 unique reflections I > 2σ(I) with a final wR2 value of 0.0801 (SHELXL‐93). The main feature of the crystal structure are channels formed by combined PO 4 ‐tetrahedra and FeO 6 ‐octahedra along the [001] direction. Cs + is placed inside of the channels. Effective Coordination Numbers (ECoN), Mean Fictive Ionic Radii (MEFIR), Charge Distribution (CHARDI) and the Madelung Part of Lattice Energy (MAPLE) are calculated for the title compound.