Inorganic Solid Phases

Ca5(SiO4)2(OH,F)2 (Ca5[SiO4]2[OH]F) Crystal Structure

General Information

  • Phase Label(s): Ca5[SiO4]2[OH]F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kumtyubeite/reinhardbraunsite
  • Pearson Symbol: mP34
  • Space Group: 14
  • Phase Prototype: Mn5[SiO4]2[OH]2
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1585 reflections, R = 0.055; wR = 0.033
  • Sample Detail(s): reinhardbraunsite sample from Germany, Rhineland-Palatinate, Eifel, Laacher See, Bellberg volcano, sample prepared from reinhardbraunsite, electron microprobe analysis; Ca5.10Si1.96P0.04O8[OH]1.26F0.97, single crystal (determination of cell parameters), single crystal, 0.06×0.07×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5[SiO4]2[OH]F
  • Alphabetic Formula: Ca5F[OH][SiO4]2
  • Published Formula: Ca5(SiO4)2(OH,F)2
  • Refined Formula: Ca5FHO9Si2
  • Wyckoff Sequence: 14,e8c
  • Z Formula Units: 2
  • Density: ρ = 2.89 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
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1602808

  • 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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