Inorganic Solid Phases

Ca10(Si2O7)2(SiO4)(OH)1.13F0.87Cl1.96(OH)0.04 (Ca10[SiO4][Si2O7]2Cl1.96[OH]1.17F0.87) Crystal Structure

General Information

  • Phase Label(s): Ca10[SiO4][Si2O7]2Cl1.96[OH]1.17F0.87
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): rustumite
  • Pearson Symbol: mS148
  • Space Group: 15
  • Phase Prototype: Ca10[SiO4][Si2O7]2Cl2[OH]2
  • 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, disilicate, chloride, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 169 variables; 2976 reflections; I > 2σ(I), R = 0.0295
  • Sample Detail(s): rustumite sample from Russia, Kabardino-Balkaria, Caucasus, Verkhne-Chegemskoe plateau, electron microprobe analysis; Ca9.999Si5.001O18F0.873Cl1.958[OH]1.17, single crystal (determination of cell parameters), single crystal, 0.06×0.08×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca10[SiO4][Si2O7]2Cl1.96[OH]1.17F0.87
  • Alphabetic Formula: Ca10Cl1.96F0.87[OH]1.17[SiO4][Si2O7]2
  • Published Formula: Ca10(Si2O7)2(SiO4)(OH)1.13F0.87Cl1.96(OH)0.04
  • Refined Formula: Ca10Cl2F0.88H1.12O19.12Si5
  • Wyckoff Sequence: 15,f18e
  • Z Formula Units: 4
  • Density: ρ = 2.91 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_1230545

  • 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

    Citation copied