Inorganic Solid Phases

((H2O)0.78K0.16Na0.03)2Ti(Mn2+0.75Fe2+0.21Mg0.04)2(Fe3+0.68Ti4+0.28Al0.07)2(PO4)4(O0.6F0.4)2·14H2O (K0.4Mg0.08Ti1.54Mn1.5Fe1.74Al0.14[PO4]4O1.2F0.8[H2O]15.6) Crystal Structure

General Information

  • Phase Label(s): K0.4Mg0.08Ti1.54Mn1.5Fe1.74Al0.14[PO4]4O1.2F0.8[H2O]15.6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): benyacarite
  • Pearson Symbol: oP172
  • Space Group: 61
  • Phase Prototype: K0.4Mg0.08Ti1.54Mn1.5Fe1.74Al0.14[PO4]4O1.2F0.8[H2O]15.6
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, fluoride, oxide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 1023 reflections; I > 2σ(I), R = 0.034; wR = 0.040
  • Sample Detail(s): benyacarite sample from Argentina, Cordoba, Tanti, Cerro Blanco, electron microprobe analysis; ([H2O]0.78K0.16Na0.03)2Ti(Mn2+0.75Fe2+0.21Mg0.04)2(Fe3+0.68Ti4+0.28Al0.07)2[PO4]4[O0.6F0.4]2[H2O]14, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.4Mg0.08Ti1.54Mn1.5Fe1.74Al0.14[PO4]4O1.2F0.8[H2O]15.6
  • Alphabetic Formula: Al0.14F0.8Fe1.74[H2O]15.6K0.4Mg0.08Mn1.5O1.2[PO4]4Ti1.54
  • Published Formula: ((H2O)0.78K0.16Na0.03)2Ti(Mn2+0.75Fe2+0.21Mg0.04)2(Fe3+0.68Ti4+0.28Al0.07)2(PO4)4(O0.6F0.4)2·14H2O
  • Refined Formula: Al0.10Ca0.01F0.80Fe1.74H29.20K0.40Mg0.07Mn1.50O32.80P4Ti1.58
  • Wyckoff Sequence: 61,c21a
  • Z Formula Units: 4
  • Density: ρ = 2.37 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_1219494

  • 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

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