Inorganic Solid Phases

Na1.93(Ca4.00Mn0.04)(Nb0.97Zr0.90Ti0.09Fe0.08Mg0.03Hf0.01)(Si3.97O14)O2.93F1.07 (Na2Ca4ZrNb[Si2O7]2O2F2) Crystal Structure

General Information

  • Phase Label(s): Na2Ca4ZrNb[Si2O7]2O2F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): wöhlerite
  • Pearson Symbol: mP60
  • Space Group: 4
  • Phase Prototype: Na2Ca4Zr(Zr0.5Nb0.5)[Si2O7]2O2(O0.5F0.5)F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): disilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined; absolute structure determined, least-squares refinement; 5905 reflections; F > 4σ(F), R = 0.0465
  • Sample Detail(s): marianoite sample from Canada, Ontario, Prairie Lake, electron microprobe analysis; Na1.93(Ca4.00Mn0.04)(Nb0.97Zr0.90Ti0.09Fe0.08Mg0.03Hf0.01)(Si3.97O14)O2.93F1.07, twinned crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na2Ca4ZrNb[Si2O7]2O3F
  • Alphabetic Formula: Ca4FNa2NbO3[Si2O7]2Zr
  • Published Formula: Na1.93(Ca4.00Mn0.04)(Nb0.97Zr0.90Ti0.09Fe0.08Mg0.03Hf0.01)(Si3.97O14)O2.93F1.07
  • Refined Formula: Ca4FFe0.08Hf0.01Mg0.03Na2Nb0.93O17Si4Ti0.09Zr0.87
  • Wyckoff Sequence: 4,a30
  • Z Formula Units: 2
  • Density: ρ = 3.46 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]

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_1221719

  • 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