Inorganic Solid Phases

NaCa3(CO3)2F3·H2O (NaCa3[CO3]2F3[H2O]) Crystal Structure

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General Information

  • Phase Label(s): NaCa3[CO3]2F3[H2O]
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): sheldrickite
  • Pearson Symbol: hP48
  • Space Group: 144
  • Phase Prototype: NaCa3[CO3]2F3[H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): carbonate, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 140 variables; 867 reflections; F > 5σ(F), R = 0.046
  • Sample Detail(s): sheldrickite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, Poudrette quarry, electron microprobe analysis; Na1.01Ca2.97Sr0.01[CO3]2F2.90[OH]0.07[H2O], single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: NaCa3[CO3]2F3[H2O]
  • Alphabetic Formula: [CO3]2Ca3F3[H2O]Na
  • Published Formula: NaCa3(CO3)2F3·H2O
  • Refined Formula: C2Ca3F3H2NaO7
  • Wyckoff Sequence: 144,a16
  • Z Formula Units: 3
  • Density: ρ = 2.86 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]

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_1014021

  • 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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