Inorganic Solid Phases

Ca6(Si2O7)(SiO4)(OH)1.75Cl0.25 (Ca6[SiO4][Si2O7]Cl0.25[OH]1.75) Crystal Structure

General Information

  • Phase Label(s): Ca6[SiO4][Si2O7]Cl0.25[OH]1.75
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): dellaite
  • Pearson Symbol: aP46
  • Space Group: 2
  • Phase Prototype: Ca6[SiO4][Si2O7]Cl0.25[OH]1.75
  • 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
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 207 variables; 3290 reflections, R = 0.0545; wR = 0.0928
  • Sample Detail(s): dellaite sample from Russia, East Siberia, Birkhin Gabbro massif, electron microprobe analysis; (Ca5.975Mg0.008Fe2+0.004Mn2+0.003)(Si3.009Ti4+0.001)O11(OH)1.734Cl0.215F0.051, single crystal (determination of cell parameters), single crystal, 0.03×0.04×0.07 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca6[SiO4][Si2O7]Cl0.25[OH]1.75
  • Alphabetic Formula: Ca6Cl0.25[OH]1.75[SiO4][Si2O7]
  • Published Formula: Ca6(Si2O7)(SiO4)(OH)1.75Cl0.25
  • Refined Formula: Ca6Cl0.29H1.72O12.71Si3
  • Wyckoff Sequence: 2,i23
  • Z Formula Units: 2
  • Density: ρ = 2.98 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_1226521

  • 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