Inorganic Solid Phases

(Ca,Na)0.67ZrSi3O9[H2O,H3O]3 (Na0.335[H3O]Ca0.335ZrSi3O9[H2O]2) Crystal Structure

General Information

  • Phase Label(s): Na0.335[H3O]Ca0.335ZrSi3O9[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): calciohilairite
  • Pearson Symbol: hR54
  • Space Group: 155
  • Phase Prototype: Na0.33[H3O]Ca0.33ZrSi3O9[H2O]2
  • Measurement Detail(s): automatic diffractometer; 30 (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 33 variables; 409 reflections; F > 4σ(F), R = 0.037; wR = 0.089
  • Sample Detail(s): calciohilairite sample from Russia, Kola Peninsula, Lovozero massif, electron microprobe analysis; Na0.04K0.18Ca0.50Sr0.03Mn0.01Zn0.01Si3Ti0.04Zr0.95Hf0.01Nb0.05Ox, no Ba, Mg, Fe, Al, REE, F or Cl detected, single crystal (determination of cell parameters), single crystal, 0.20×0.22×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.335[H3O]Ca0.335ZrSi3O9[H2O]2
  • Alphabetic Formula: Ca0.335[H2O]2[H3O]Na0.335O9Si3Zr
  • Published Formula: (Ca,Na)0.67ZrSi3O9[H2O,H3O]3
  • Refined Formula: Ca0.34H7Na0.34O12Si3Zr
  • Wyckoff Sequence: 155,fe2dca
  • Z Formula Units: 3
  • Density: ρ = 2.59 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_1121609

  • 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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