Inorganic Solid Phases

K2(Ca2Na)(SO4)3F (K2NaCa2[SO4]3F) Crystal Structure

General Information

  • Phase Label(s): K2NaCa2[SO4]3F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): shuvalovite
  • Pearson Symbol: oP100
  • Space Group: 62
  • Phase Prototype: K2(Na0.33Ca0.67)3[SO4]3F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur S (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 1379 reflections; I > 2σ(I), R = 0.067; wR = 0.126
  • Sample Detail(s): shuvalovite sample from Russia, Kamchatka Peninsula, Tolbachik volcanic complex, electron microprobe analysis; Na1.16K2.01Ca1.86S3.02O12.03F0.97, single crystal (determination of cell parameters), single crystal, 0.05×0.12×0.17 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K2NaCa2[SO4]3F
  • Alphabetic Formula: Ca2FK2Na[SO4]3
  • Published Formula: K2(Ca2Na)(SO4)3F
  • Refined Formula: Ca2.13FK1.69Na1.18O12S3
  • Wyckoff Sequence: 62,d10c5
  • Z Formula Units: 4
  • Density: ρ = 2.65 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_1242178

  • 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