Structure of MnPO4·H2O by Synchrotron X-ray Powder Diffraction

Philip Lightfoot, Anthony K. Cheetham*, Arthur W. Sleight

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

64 Citations (Scopus)


The crystal structure of MnPO4·H2O has been determined from high-resolution synchrotron X-ray powder diffraction data. The powder pattern was indexed on the basis of 20 accurately measured reflections by an automatic indexing program. Integrated intensities were obtained for 61 unambiguously indexed reflections and used to generate a Patterson map from which the position of the manganese atom was determined. The remaining non-hydrogen atoms were located by Fourier methods, and the hydrogen atom was placed geometrically and refined without constraints. Refinement of the entire diffraction profile, by the Rietveld method, converged to final agreement factors Rwp= 0.161, Rp= 0.122, and R1= 0.047. The compound crystallizes in the monoclinic space group, C2/c, with lattice parameters a = 6.912 (1) Å, b = 7.470 (1) Å, c = 7.357 (1) Å, β= 112.3 (1)°, and Z = 4. The structure consists of axially distorted MnO6 octahedra linked together, through the oxygen atom of the water molecule at a common vertex, to form zigzag Mn-O-Mn-chains running parallel to [101], These chains are interconnected by PO4 tetrahedra to form a continuous three-dimensional network.

Original languageEnglish
Pages (from-to)3544-3547
Number of pages4
JournalInorganic Chemistry
Issue number21
Publication statusPublished - 1 Oct 1987


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