NDLI: Experimental and theoretical investigations on the polymorphism and metastability of $BiPO

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Rodríguez-hernández, P. Krishna, P. S. R. Grover, V. Tyagi, A. K. Muñoz, A. Manjón, F. J. Errandonea, D. Patwe, S. J. Achary, S. N.
Description	Author Affiliation: Achary SN ( Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085, India. sachary@barc.gov.in acharysn@rediffmail.com.)
Abstract	In this work we report the metastability and the energetics of the phase transitions of three different polymorphs of $BiPO_{4},$ namely trigonal (Phase-I, space group $P3_{1}21),$ monoclinic monazite-type (Phase-II, space group $P2_{1}/n)$ and $SbPO_{4}-type$ monoclinic (Phase-III, space group $P2_{1}/m)$ 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 $P2_{1}$ and $P2_{1}/m$ of the high temperature polymorph of $BiPO_{4}$ 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 $BiPO_{4}.$ Interestingly, all of the three phases were found to coexist after heating a single phasic trigonal $BiPO_{4}$ 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.
ISSN	14779226
Issue Number	42
Journal	Dalton Trans.
Volume Number	42
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2013-11-14
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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