Inorganic Solid Phases

(Na,Ca)3(Mn,Fe)3(Ti,Zr,Nb)2(Si2O7)2O2(F,OH)2 (Na2.3Ca0.7Zr0.4Ti1.3Nb0.3Mn2.4Fe0.6[Si2O7]2O2F2) Crystal Structure

General Information

  • Phase Label(s): Na2.3Ca0.7Zr0.4Ti1.3Nb0.3Mn2.4Fe0.6[Si2O7]2O2F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): janhaugite
  • Pearson Symbol: mP120
  • Space Group: 14
  • Phase Prototype: (Na0.77Ca0.23)3(Zr0.2Ti0.65Nb0.15)2(Mn0.8Fe0.2)3[Si2O7]2O2F2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nicolet P3m (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): disilicate, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 4380 reflections; I > 3σ(I), R = 0.031; wR = 0.034
  • Sample Detail(s): janhaugite sample from Norway, Oslo Region, Gjerdingen, Nordmarka, electron microprobe analysis; (Na2.78Ca0.20K0.03)(Mn2.45Fe0.60)(Ti1.35Zr0.38Nb0.29Ta0.01)(Si3.87Ti0.13)O14[O1.77OH0.23][F1.95OH0.05], single crystal (determination of cell parameters), single crystal, 0.050×0.060×0.240 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2.3Ca0.7Zr0.4Ti1.3Nb0.3Mn2.4Fe0.6[Si2O7]2O2F2
  • Alphabetic Formula: Ca0.7F2Fe0.6Mn2.4Na2.3Nb0.3O2[Si2O7]2Ti1.3Zr0.4
  • Published Formula: (Na,Ca)3(Mn,Fe)3(Ti,Zr,Nb)2(Si2O7)2O2(F,OH)2
  • Refined Formula: Ca0.69F2Mn3Na2.31O16Si4Ti1.40Zr0.60
  • Wyckoff Sequence: 14,e30
  • Z Formula Units: 4
  • Density: ρ = 3.74 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1624177

  • 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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