Structures and phase transitions in (MoO2)2P2O7

Inorganic Chemistry
Sarah E ListerJohn S O Evans

Abstract

We report structural investigations into (MoO(2))(2)P(2)O(7) using a combination of X-ray, neutron and electron diffraction, and solid-state NMR supported by first principles quantum chemical calculations. These reveal a series of phase transitions on cooling at temperatures of 377 and 325 K. The high temperature gamma-phase has connectivity consistent with that proposed by Kierkegaard at room temperature (but with improved bond length distribution), and contains 13 unique atoms in space group Pnma with lattice parameters a = 12.6577(1) A, b = 6.3095(1) A, c = 10.4161(1) A, and volume 831.87(1) A(3) from synchrotron data at 423 K. The low temperature alpha-structure was indexed from electron diffraction data and contains 60 unique atoms in space group P2(1)/c with cell parameters a = 17.8161(3) A, b = 10.3672(1) A, c = 17.8089(3) A, beta = 90.2009(2) degrees, and volume 3289.34(7) A(3) at 250 K. First principles calculations of (31)P chemical shift and J couplings were used to establish correlation between local structure and observed NMR parameters, and 1D and 2D (31)P solid-state NMR used to validate the proposed crystal structures. The intermediate beta-phase is believed to adopt an incommensurately modulated structure; (31)...Continue Reading

References

Nov 20, 2001·Nature·J M Tarascon, M Armand
Aug 29, 2002·Chemical Communications : Chem Comm·Franck FayonDominique Massiot
Sep 21, 2002·Chemical Communications : Chem Comm·I J KingJ S Evans
Nov 16, 2004·Chemical Communications : Chem Comm·Sarah E ListerJohn S O Evans
May 23, 2006·Inorganic Chemistry·Graham W StintonJohn S O Evans
May 12, 2007·Physical Chemistry Chemical Physics : PCCP·Andrew J RobbinsPaul Hodgkinson
Feb 8, 2008·Nature·M Armand, J-M Tarascon
Sep 12, 2009·Inorganic Chemistry·Sarah E ListerJohn S O Evans

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Citations

May 27, 2011·Solid State Nuclear Magnetic Resonance·Thibault Charpentier
Apr 9, 2013·Journal of the American Chemical Society·Darren H BrouwerBradley F Chmelka
Jul 1, 2010·Magnetic Resonance in Chemistry : MRC·Christian BonhommeDominique Massiot
Jul 1, 2010·Magnetic Resonance in Chemistry : MRC·Robin K HarrisRobin S Stein
Jul 14, 2010·Magnetic Resonance in Chemistry : MRC·Jonathan R Yates
Aug 3, 2018·The Journal of Chemical Physics·Sharon E Ashbrook, Paul Hodgkinson
Aug 23, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ioana Georgeta GrosuClaudiu Filip
Mar 20, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Matthew R HillHarold J Whitfield

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