Structural characterization of moganite-type AlPO 4 by NMR and powder X-ray diffraction

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Abstract

Structural characterization of a new high-pressure AlPO 4 phase synthesized at 5 GPa and 1500 °C is reported. The phase is monoclinic (P2/a) with a = 8.7437(1) Å, b = 4.8584(1) Å, c = 10.8600(2) Å, β = 90.124(1)° (Z = 6). 31P MAS NMR and two-dimensional (2D) 27Al triple-quantum (3Q) MAS NMR revealed that it contains two tetrahedral P sites of 1:2 abundance ratio, and two tetrahedral Al sites with 1:2 ratio. 2D 31P dipolar-recoupled double-quantum (DQ) MAS NMR and 27Al → 31P dipolar-based (through-space) and J coupling-based (through-bond) 3Q-heteronuclear correlation (HETCOR) experiments provided direct information on the linkages of these sites. The crystal structure was solved and refined from synchrotron powder X-ray diffraction data utilizing the information from NMR. The phase is isostructural to moganite, a rare SiO 2 polymorph, and its structure can be derived from the latter via an ordered replacement of tetrahedral Si sites by Al and P. The NMR parameters of the phase were also calculated by first-principles method, which are consistent with those observed. Contrary to the other moganite phases known to date (i.e., SiO 2 and PON), moganite-AlPO 4 has a higher-pressure stability field than the corresponding quartz phase. This is the first moganite-type phase found in the ABX 4 system.

Original languageEnglish
Pages (from-to)6164-6172
Number of pages9
JournalInorganic Chemistry
Volume51
Issue number11
DOIs
Publication statusPublished - Jun 4 2012

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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