Inorganic Solid Phases

Ca4[Si2O5(OH)2](OH)4·5H2O; (Ca4.01Na0.01)[Si2O5.06(OH)1.94][(OH)3.16F0.84]·5H2O (Ca4Si2O5[OH]6[H2O]5) Crystal Structure

General Information

  • Phase Label(s): Ca4Si2O5[OH]6[H2O]5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): aklimaite
  • Pearson Symbol: mS58
  • Space Group: 12
  • Phase Prototype: Ca4Si2O5[OH]6[H2O]5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur S (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): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 83 variables; 1196 reflections; I > 2σ(I), R = 0.1100; wR = 0.2289
  • Sample Detail(s): aklimaite sample from Russia, Kabardino-Balkaria, Caucasus, Mt. Lakargi, electron microprobe analysis; 0.06 wt.% Na2O, 0.02 wt.% K2O, 45.39 wt.% CaO, 0.01 wt.% MnO, 0.02 wt.% FeO, 24.23 wt.% SiO2, 0.04 wt.% SO3, 3.22 wt.% F, single crystal (determination of cell parameters), single crystal, 0.06×0.08×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca4Si2O5[OH]6[H2O]5
  • Alphabetic Formula: Ca4[H2O]5O5[OH]6Si2
  • Published Formula: Ca4[Si2O5(OH)2](OH)4·5H2O; (Ca4.01Na0.01)[Si2O5.06(OH)1.94][(OH)3.16F0.84]·5H2O
  • Refined Formula: Ca4H16O16Si2
  • Wyckoff Sequence: 12,j2i10c
  • Z Formula Units: 2
  • Density: ρ = 2.27 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_1128191

  • 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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