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Issue 42, 2013
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Experimental and theoretical investigations on the polymorphism and metastability of BiPO4

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Abstract

In this work we report the metastability and the energetics of the phase transitions of three different polymorphs of BiPO4, namely trigonal (Phase-I, space group P3121), monoclinic monazite-type (Phase-II, space group P21/n) and SbPO4-type monoclinic (Phase-III, space group P21/m) from ambient and non-ambient temperature powder XRD and neutron diffraction studies as well as ab initio density functional theory (DFT) calculations. The symmetry ambiguity between P21 and P21/m of the high temperature polymorph of BiPO4 has been resolved by a neutron diffraction study. The structure and vibrational properties of these polymorphs of the three polymorphs have also been reported in detail. Total energy calculations have been used to understand the experimentally observed metastable behavior of trigonal and monazite-type BiPO4. Interestingly, all of the three phases were found to coexist after heating a single phasic trigonal BiPO4 to 773 K. The irreversible nature of these phase transitions has been explained by the concepts of the interplay of the structural distortion, molar volume and total energy.

Graphical abstract: Experimental and theoretical investigations on the polymorphism and metastability of BiPO4

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Publication details

The article was received on 07 Jul 2013, accepted on 05 Aug 2013 and first published on 07 Aug 2013


Article type: Paper
DOI: 10.1039/C3DT51823J
Dalton Trans., 2013,42, 14999-15015

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    Experimental and theoretical investigations on the polymorphism and metastability of BiPO4

    S. N. Achary, D. Errandonea, A. Muñoz, P. Rodríguez-Hernández, F. J. Manjón, P. S. R. Krishna, S. J. Patwe, V. Grover and A. K. Tyagi, Dalton Trans., 2013, 42, 14999
    DOI: 10.1039/C3DT51823J

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