Inorganic Solid Phases

{Na2Ca[Ti(O,OH)2(Si2O7)2]}{Ca3(Ca0.7Mn0.1Fe0.1Ce0.1)}·F2 (Na2Ca4.7Ce0.1TiMn0.1Fe0.1[Si2O7]2O0.1[OH]1.9F2) Crystal Structure

General Information

  • Phase Label(s): Na2Ca4.7Ce0.1TiMn0.1Fe0.1[Si2O7]2O0.1[OH]1.9F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): hainite
  • Pearson Symbol: aP30
  • Space Group: 1
  • Phase Prototype: Na2Ca4(Ca0.7Ce0.1Mn0.1Fe0.1)Ti[Si2O7]2(O0.5[OH]0.5)2F2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4F (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, disilicate, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1770 reflections; F > 3σ(F), R = 0.066
  • Sample Detail(s): giannetite sample from Brazil, Minas Gerais, Pocos de Caldas, twinned crystal (determination of cell parameters), twinned crystal, 0.3×0.3×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2Ca4.7Ce0.1TiMn0.1Fe0.1[Si2O7]2O0.1[OH]1.9F2
  • Alphabetic Formula: Ca4.7Ce0.1F2Fe0.1Mn0.1Na2O0.1[OH]1.9[Si2O7]2Ti
  • Published Formula: {Na2Ca[Ti(O,OH)2(Si2O7)2]}{Ca3(Ca0.7Mn0.1Fe0.1Ce0.1)}·F2
  • Refined Formula: Ca4.70Ce0.10F2Fe0.10HMn0.10Na2O16Si4Ti
  • Wyckoff Sequence: 1,a30
  • Z Formula Units: 1
  • Density: ρ = 3.11 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1012915

  • 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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