Inorganic Solid Phases

(NH4)0.88(H3O)0.12AlPO4(OH)0.33F0.67 ([H3O]0.24[NH4]1.76Al2[PO4]2[OH]0.67F1.33) Crystal Structure

General Information

  • Phase Label(s): [H3O]0.24[NH4]1.76Al2[PO4]2[OH]0.67F1.33
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP64
  • Space Group: 19
  • Phase Prototype: ([H3O]0.24[NH4]0.76)[NH4]Al2[PO4]2([OH]0.67F0.33)F
  • Measurement Detail(s): automatic diffractometer; 44 (determination of cell parameters), automatic diffractometer; Siemens AED2 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 172 variables; 8158 reflections; F > 6σ(F), R = 0.024; wR = 0.024
  • Sample Detail(s): sample prepared from Al2O3, P2O5, NH4F, H2O, single crystal (determination of cell parameters), single crystal, 0.30×0.30×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [H3O]0.24[NH4]1.76Al2[PO4]2[OH]0.67F1.33
  • Alphabetic Formula: Al2F1.33[H3O]0.24[NH4]1.76[OH]0.67[PO4]2
  • Published Formula: (NH4)0.88(H3O)0.12AlPO4(OH)0.33F0.67
  • Refined Formula: Al2F1.35H8.65N1.76O8.89P2
  • Wyckoff Sequence: 19,a16
  • Z Formula Units: 4
  • Density: ρ = 2.35 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1409019

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied