Inorganic Solid Phases

Zr2.3Mn1.3Ti0.46Na3.56Ca0.38(Si2O7)2O1.96F2.04 (Na3.2Ca0.55Zr1.85Ti1.15Mn0.85[Si2O7]2O2F2) Crystal Structure

General Information

  • Phase Label(s): Na3.2Ca0.55Zr1.85Ti1.15Mn0.85[Si2O7]2O2F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): grenmarite
  • Pearson Symbol: mP60
  • Space Group: 13
  • Phase Prototype: Na4(Zr0.75Ti0.25)2TiMn[Si2O7]2O2([OH]0.5F0.5)2
  • Measurement Detail(s): automatic diffractometer; 30 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): disilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 150 variables; 1427 reflections; F > 4σ(F), R = 0.043; wR = 0.114
  • Sample Detail(s): grenmarite sample from Norway, Vesle Aroya, Langesundsfjord district, electron microprobe analysis; (Zr1.52Mn0.46Y0.02)(Zr0.55Ti0.45)(Mn0.48Na0.29Fe0.23)(Na3.72Ca0.26)Si4O15.4F2.22, single crystal (determination of cell parameters), single crystal, 0.08×0.14×0.28 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na3.56Ca0.38Zr2.3Ti0.46Mn1.3[Si2O7]2O1.96F2.04
  • Alphabetic Formula: Ca0.38F2.04Mn1.3Na3.56O1.96[Si2O7]2Ti0.46Zr2.3
  • Published Formula: Zr2.3Mn1.3Ti0.46Na3.56Ca0.38(Si2O7)2O1.96F2.04
  • Refined Formula: Ca0.38F2.04Mn1.30Na3.56O15.96Si4Ti0.46Zr2.30
  • Wyckoff Sequence: 13,g13f2e2
  • Z Formula Units: 2
  • Density: ρ = 3.69 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_1121540

  • 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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