Inorganic Solid Phases

(Na1.70Sr0.02)(Na2.77Ca1.23)(Ca3.40Na0.60)(Mn1.06Ca0.82Y0.05Ce0.05La0.02)(Zr1.40Fe0.23Ca0.36Hf0.01)(Ti1.61Nb0.21Zr0.10Al0.05V0.03)(Si2O7)4F4(O2.39F1.48) (Na5.15Ca5.86Zr1.51Ti1.68Nb0.22Mn1.13Fe0.23[Si2O7]4O2.39F5.48) Crystal Structure

General Information

  • Phase Label(s): Na5.15Ca5.86Zr1.51Ti1.68Nb0.22Mn1.13Fe0.23[Si2O7]4O2.39F5.48
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kochite
  • Pearson Symbol: aP60
  • Space Group: 2
  • Phase Prototype: Na5Ca7Zr2(Ti0.66Nb0.17Mn0.17)2[Si2O7]4O3F5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays, Mo Kα (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 on F2; 287 variables; 5529 reflections, wR = 0.078
  • Sample Detail(s): kochite sample from Greenland, East Greenland, Werner Bjerge, Mt. Hvide Ryg, sample prepared from kochite, electron microprobe analysis; 31.55 SiO2, 0.05 Al2O3, 0.03 V2O3, 8.44 TiO2, 12.12 ZrO2, 0.09 HfO2, 1.86 Nb2O5, 0.02 Ta2O5, 0.01 MgO, 4.92 MnO, 1.08 FeO, 21.39 CaO, 0.12 SrO, 10.33 Na2O, 0.39 Y2O3, 0.25 La2O3, 0.57 Ce2O3, 6.83 F, 2.88 (O,F) wt.%, single crystal (determination of cell parameters), single crystal, 0.036×0.072×0.108 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na5.15Ca5.86Zr1.51Ti1.68Nb0.22Mn1.13Fe0.23[Si2O7]4O2.39F5.48
  • Alphabetic Formula: Ca5.86F5.48Fe0.23Mn1.13Na5.15Nb0.22O2.39[Si2O7]4Ti1.68Zr1.51
  • Published Formula: (Na1.70Sr0.02)(Na2.77Ca1.23)(Ca3.40Na0.60)(Mn1.06Ca0.82Y0.05Ce0.05La0.02)(Zr1.40Fe0.23Ca0.36Hf0.01)(Ti1.61Nb0.21Zr0.10Al0.05V0.03)(Si2O7)4F4(O2.39F1.48)
  • Refined Formula: Ca6.18Ce0.08F5.60Fe0.24Mn1.10Na5Nb0.20O30.40Si8Ti1.74Y0.04Zr1.34
  • Wyckoff Sequence: 2,i28fdba
  • Z Formula Units: 1
  • Density: ρ = 3.29 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1601517

  • 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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