Inorganic Solid Phases

(Na3.2Ca0.8)Ca8Zr2M2(Si2O7)4O2.8F5.2 (Na1.6Ca4.56Zr1.33Ti0.17Mn0.17Fe0.17[Si2O7]2O1.4F2.6) Crystal Structure

General Information

  • Phase Label(s): Na1.6Ca4.56Zr1.33Ti0.17Mn0.17Fe0.17[Si2O7]2O1.4F2.6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): hiortdahlite
  • Pearson Symbol: aP60
  • Space Group: 2
  • Phase Prototype: Na(Na0.6Ca0.4)Ca4(Ca0.16Zr0.33Ti0.17Mn0.17Fe0.17)Zr[Si2O7]2O(O0.4F0.6)F2
  • Measurement Detail(s): automatic diffractometer; 36 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): disilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 2910 reflections, R = 0.058; wR = 0.055
  • Sample Detail(s): hiortdahlite sample from Norway, Oslo Region, Langesundsfjorden, Lille Aro Island, sample prepared from hiortdahlite, chemical analysis; (Na3.1Ca0.83)Ca8Zr2(Zr0.65Ti0.29Mn0.21Fe0.20Mg0.04TR0.03)[Si2O7]4[OH]1.0O1.95F4.67, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na1.6Ca4.56Zr1.33Ti0.17Mn0.17Fe0.17[Si2O7]2O1.4F2.6
  • Alphabetic Formula: Ca4.56F2.6Fe0.17Mn0.17Na1.6O1.4[Si2O7]2Ti0.17Zr1.33
  • Published Formula: (Na3.2Ca0.8)Ca8Zr2M2(Si2O7)4O2.8F5.2
  • Refined Formula: Ca4.57F2.60Fe0.17Mn0.17Na1.60O15.40Si4Ti0.17Zr1.33
  • Wyckoff Sequence: 2,i30
  • Z Formula Units: 2
  • Density: ρ = 3.28 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]

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_1602800

  • 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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