Inorganic Solid Phases

(Ca☐)Na2Ti4(Si2O7)2O4(H2O)7 (NaCa0.5Ti2[Si2O7]O2[H2O]3.5) Crystal Structure

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General Information

  • Phase Label(s): NaCa0.5Ti2[Si2O7]O2[H2O]3.5
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): kolskyite
  • Pearson Symbol: aP62
  • Space Group: 2
  • Phase Prototype: NaCa0.5Ti2[Si2O7]O2[H2O]3.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): disilicate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 214 variables; 2424 reflections; I > 2σ(I), R = 0.0880; wR = 0.2051
  • Sample Detail(s): kolskyite sample from Russia, Kola Peninsula, Khibiny massif, Mt. Kukisvumchorr, Kirovskii mine, electron microprobe analysis; (Na1.93Mn0.04Ca0.03)(Ca0.67Sr0.45Ba0.19K0.15)(Ti2.93Nb0.46Mn0.33Mg0.17Fe2+0.10Zr0.01)Si4.00O24.67H13.60F0.33, single crystal (determination of cell parameters), single crystal, 0.02×0.14×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaCa0.5Ti2[Si2O7]O2[H2O]3.5
  • Alphabetic Formula: Ca0.5[H2O]3.5NaO2[Si2O7]Ti2
  • Published Formula: (Ca☐)Na2Ti4(Si2O7)2O4(H2O)7
  • Refined Formula: Ba0.26Ca0.35Fe0.05H3.40K0.07Mg0.09Mn0.19Na0.97Nb0.25O12.50Si2Sr0.22Ti1.46Zr0.01
  • Wyckoff Sequence: 2,i31
  • Z Formula Units: 2
  • Density: ρ = 2.28 Mg·m−3
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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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [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_1234404

  • 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)

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