Inorganic Solid Phases

[Mn6F12(PO3(OH))8][Na8K2.97(H3O)1.03(H2O)2Ti(OH)6] (H8K2.97Na8[H3O]1.03TiMn6[PO4]8[OH]6F12[H2O]2, T = 173(2) K) Crystal Structure

General Information

  • Phase Label(s): H8K2.97Na8[H3O]1.03TiMn6[PO4]8[OH]6F12[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF412
  • Space Group: 202
  • Phase Prototype: H8([H3O]0.17K0.5[H2O]0.33)6Na8TiMn6[PO4]8[OH]6F12
  • Measurement Detail(s): automatic diffractometer; 1180 (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur Gemini S Ultra (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 173(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 55 variables; 409 reflections; I > 2σ(I), R = 0.0365; wR = 0.1071
  • Sample Detail(s): sample prepared from NaF, KPF6, H3PO4, KCl, TiO2, Mn2O3, energy-dispersive X-ray analysis; composition confirmed, single crystal (determination of cell parameters), single crystal, 0.32×0.32×0.32 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H8K2.97Na8[H3O]1.03TiMn6[PO4]8[OH]6F12[H2O]2
  • Alphabetic Formula: [H2O]2[H3O]1.03F12[OH]6H8[PO4]8K2.97Mn6Na8Ti
  • Published Formula: [Mn6F12(PO3(OH))8][Na8K2.97(H3O)1.03(H2O)2Ti(OH)6]
  • Refined Formula: F12H21.10K2.96Mn6Na8O41.03P8Ti
  • Wyckoff Sequence: 202,ih3f3e2da
  • Z Formula Units: 4
  • Density: ρ = 2.97 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_1530135

  • 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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