Inorganic Solid Phases

Na1.5Ca0.2[ZrSi3(O,OH)9]·2(H2O,F) (Na1.5Ca0.2ZrSi3O8.7[OH]0.30F0.2[H2O]1.8) Crystal Structure

General Information

  • Phase Label(s): Na1.5Ca0.2ZrSi3O8.7[OH]0.30F0.2[H2O]1.8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): catapleiite O
  • Pearson Symbol: oF576
  • Space Group: 43
  • Phase Prototype: Na1.5Ca0.2ZrSi3O8.7[OH]0.30(F0.1[H2O]0.9)2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur S (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 350 variables; 3382 reflections; I > 2σ(I), R = 0.0346; wR = 0.1097
  • Sample Detail(s): catapleiite sample from Russia, Kola Peninsula, Khibiny massif, Mt. Kukisvumchorr, electron microprobe analysis; Na1.43(8)Ca0.20(4)K0.01Zr0.99(1)Si3.01(1)O11.35(8)F0.14(4), twinned crystal (determination of cell parameters), twinned crystal, 0.11×0.15×0.23 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na1.5Ca0.2ZrSi3O8.7[OH]0.30F0.2[H2O]1.8
  • Alphabetic Formula: Ca0.2F0.2[H2O]1.8Na1.5O8.7[OH]0.30Si3Zr
  • Published Formula: Na1.5Ca0.2[ZrSi3(O,OH)9]·2(H2O,F)
  • Refined Formula: Ca0.16H4Na1.54O11Si3Zr
  • Wyckoff Sequence: 43,b34a4
  • Z Formula Units: 32
  • Density: ρ = 2.77 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1140971

  • 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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