Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 2 (February 2014)


computational materials discovery



ku3117 scheme

Acta Cryst. (2014). C70, 160-164    [ doi:10.1107/S2053229614000679 ]

KNi0.93FeII0.07FeIII(PO4)2: a new type of structure for a compound of composition MIMIIMIII(PO4)2

N. Yu. Strutynska, I. V. Zatovsky, V. N. Baumer, I. V. Ogorodnyk and N. S. Slobodyanik

Abstract: The solid solution KNi0.93FeII0.07FeIII(PO4)2 {potassium [nickel(II)/iron(II)] iron(III) bis­(orthophosphate)} has been prepared by the flux method. The compound shows a new type of structure for a phosphate with the general composition MIMIIMIII(PO4)2. The framework is formed by [(Ni/Fe)O6] polyhedra [Fe site occupancy = 0.069 (14)] linked via shared oxygen vertices forming a cis-like parallel chain stretching along a and [FeO5] polyhedra (located on alternate sides of the chains) connected via two types of PO4 groups into a three-dimensional structure. The K atoms are disordered between two sites, denoted K1A and K1B, with occupancies of 0.930 (9) and 0.070 (9), respectively, and reside inside channels along the a axis. Calculations of the Voronoi-Dirichlet polyhedra of the K atoms give a coordination scheme for K1A of [9 + 3] and for K1B of [10 + 2]. The most remarkable feature of the structure is the splitting of the K-atom site and the population of the K1A and K1B positions due to substitution of Ni by Fe in the (Ni/Fe) position.

Formula: KNi0.93Fe1.07(PO4)2

Keywords: crystal structure; solid solution; potassium nickel iron orthophosphate.


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