Inorganic Solid Phases

Ca0.997Sr0.003CO3 (Ca[CO3] ara, T = 224(2) K) Crystal Structure

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General Information

  • Phase Label(s): Ca[CO3] ara
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): aragonite
  • Pearson Symbol: oP20
  • Space Group: 62
  • Phase Prototype: Ca[CO3]-a
  • Measurement Detail(s): automatic diffractometer; 48 (determination of cell parameters), automatic diffractometer; Bruker AXS P4 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 224(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): carbonate
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, least-squares refinement; 29 variables; 49 reflections; I > 2σ(I), R = 0.0226; wR = 0.0486
  • Sample Detail(s): aragonite sample from unknown, electron microprobe analysis; Ca0.997Sr0.003CO3, single crystal (determination of cell parameters), single crystal, 0.070×0.076×0.120 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca[CO3]
  • Alphabetic Formula: [CO3]Ca
  • Published Formula: Ca0.997Sr0.003CO3
  • Refined Formula: CCaO3
  • Wyckoff Sequence: 62,dc3
  • Z Formula Units: 4
  • Density: ρ = 2.95 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1229249

  • 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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