Inorganic Solid Phases

(K,)2(Ca,Na)(Fe2+,Mn)7Ti2(Si4O12)2O2(OH)4(OH,F) (K1.3Na0.5Ca0.6Ti2Mn3Fe4Si8O26[OH]4.65F0.35) Crystal Structure

General Information

  • Phase Label(s): K1.3Na0.5Ca0.6Ti2Mn3Fe4Si8O26[OH]4.65F0.35
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): tarbagataite
  • Pearson Symbol: aP53
  • Space Group: 2
  • Phase Prototype: K2NaTi2Mn7Si8O26[OH]4F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 250 variables; 2822 reflections; I > 2σ(I), R = 0.0582; wR = 0.1330
  • Sample Detail(s): tarbagataite sample from Kazakhstan, Mt. Tarbagatai range, Akjailyautas massif, Verkhnee Espe deposit, electron microprobe analysis; (K0.76Rb0.18Na0.12Cs0.040.90)(Ca0.62Na0.38)(Fe2+3.51Mn2.94Mg0.28Zr0.02Zn0.020.23)(Ti1.57Nb0.30Sn0.11Zr0.02)(Si8.09Al0.03)O30.65H4.65F0.35, single crystal (determination of cell parameters), single crystal, 0.03×0.30×0.46 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.3Na0.5Ca0.6Ti2Mn3Fe4Si8O26[OH]4.65F0.35
  • Alphabetic Formula: Ca0.6F0.35Fe4K1.3Mn3Na0.5O26[OH]4.65Si8Ti2
  • Published Formula: (K,)2(Ca,Na)(Fe2+,Mn)7Ti2(Si4O12)2O2(OH)4(OH,F)
  • Refined Formula: Ca0.83Fe6.48H4K1.34O31Si8Ti2
  • Wyckoff Sequence: 2,i25gda
  • Z Formula Units: 1
  • Density: ρ = 3.25 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1229509

  • 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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