Structures of two new high-pressure forms of AlPO4 by X-ray powder diffraction and NMR spectroscopy

Masami Kanzaki, Xianyu Xue, Sindy Reibstein, Eleanor Berryman, Seonyi Namgung

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


The crystal structures of two new high-pressure AlPO4 phases are reported. One phase synthesized at 6 GPa and 1523 K is triclinic (P1̄) whilst the other phase synthesized at 7 GPa and 1773 K is monoclinic (P2 1/C). 31P MAS (magic-angle spinning) NMR suggests three tetrahedral P sites with equal abundance in both phases. 27Al 3Q MAS NMR spectra provided evidence for two octahedral sites and one five-coordinated Al site in each phase. The crystal structures were solved using an ab initio structure determination technique from synchrotron powder X-ray diffraction data utilizing the local structural information from NMR, and were further refined by the Rietveld method. Both phases contain doubly bent chains made of six edge-shared Al polyhedra (including five-coordinated Al), which are joined by PO4 tetrahedra. The P1̄ phase is isostructural with FeVO 4 and AlVO4. The two phases differ in the packing manner of the chains. This study has demonstrated that the combined application of ab initio structure determination via X-ray powder diffraction and solid-state NMR spectroscopy is a powerful approach to the rapid solution of complex inorganic crystal structures.

Original languageEnglish
Pages (from-to)30-40
Number of pages11
JournalActa Crystallographica Section B: Structural Science
Issue number1
Publication statusPublished - Feb 2011


  • NMR spectra
  • high-pressure phase
  • powder diffraction
  • quartz

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)


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