Inorganic Solid Phases

Na6.44Ca3.56(SO4)6(F0.66Cl0.90) (Na6.50Ca3.50[SO4]6Cl0.72F0.78) Crystal Structure

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General Information

  • Phase Label(s): Na6.50Ca3.50[SO4]6Cl0.72F0.78
  • Structure Class(es): apatite family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP48
  • Space Group: 176
  • Phase Prototype: (Na0.65Ca0.35)5[SO4]3Cl0.29F0.45
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfate, chloride, fluoride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement; 47 variables; 4749 reflections; I > 2σ(I), R = 0.0498; wR = 0.1331
  • Sample Detail(s): sample prepared from CaSO4[H2O]2, Na2SO4, CaF2, CaCl2, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na3.22Ca1.78[SO4]3Cl0.45F0.33
  • Alphabetic Formula: Ca1.78Cl0.45F0.33Na3.22[SO4]3
  • Published Formula: Na6.44Ca3.56(SO4)6(F0.66Cl0.90)
  • Refined Formula: Ca1.78Cl0.45F0.33Na3.22O12S3
  • Wyckoff Sequence: 176,ih4feba
  • Z Formula Units: 2
  • Density: ρ = 2.81 Mg·m−3
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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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1410250

  • 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)

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