Inorganic Solid Phases

(NH4)0.80Li0.20[Fe(AsO4)F] (Li0.2[NH4]0.8Fe[AsO4]F) Crystal Structure

General Information

  • Phase Label(s): Li0.2[NH4]0.8Fe[AsO4]F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP64
  • Space Group: 33
  • Phase Prototype: KTi[PO4]O
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur 2 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined; absolute structure determined, least-squares refinement; 146 variables; 2370 reflections, R = 0.0265; wR = 0.0596
  • Sample Detail(s): sample prepared from Fe2[SO4]3[H2O]7, As2O5[H2O]3, LiOH[H2O], NH4OH, HF, chemical analysis, inductive coupled plasma method; 24.3(2) wt.% Fe, 32.6(1) wt.% As, 2.8(2) wt.% N, 0.6(1) wt.% H, 8.2(3) wt.% F, 0.6(2) wt.% Li, twinned crystal (determination of cell parameters), twinned crystal, 0.13×0.13×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Li0.2[NH4]0.8Fe[AsO4]F
  • Alphabetic Formula: [AsO4]FFeLi0.2[NH4]0.8
  • Published Formula: (NH4)0.80Li0.20[Fe(AsO4)F]
  • Refined Formula: AsFFeH3.20Li0.20N0.80O4
  • Wyckoff Sequence: 33,a16
  • Z Formula Units: 8
  • Density: ρ = 3.11 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
U [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_1225687

  • 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