Inorganic Solid Phases

Ca9(SiO4)4(F,OH)2 (Ca9[SiO4]4[OH]F) Crystal Structure

General Information

  • Phase Label(s): Ca9[SiO4]4[OH]F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): edgrewite/hydroxyledgrewite
  • Pearson Symbol: mP66
  • Space Group: 14
  • Phase Prototype: Ca9[SiO4]4[OH]0.98F1.02
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 146 variables; 2378 reflections; I > 2σ(I), R = 0.0161; wR = 0.0435
  • Sample Detail(s): edgrewite-hydroxyledgrewite sample from Russia, Kabardino-Balkaria, Caucasus, Verkhne-Chegemskoe plateau, electron microprobe analysis; Ca9[SiO4]4(F0.37[OH]0.63)2, single crystal (determination of cell parameters), single crystal, 0.12×0.12×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca9[SiO4]4[OH]1.26F0.74
  • Alphabetic Formula: Ca9F0.74[OH]1.26[SiO4]4
  • Published Formula: Ca9(SiO4)4(F,OH)2
  • Refined Formula: Ca9F0.78H1.20O17.22Si4
  • Wyckoff Sequence: 14,e16a
  • Z Formula Units: 2
  • Density: ρ = 2.92 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]

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_1229346

  • 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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