Inorganic Solid Phases

Ca6(CO3)2−x(SiO4)x(OH)7(Cl,OH)1−2x, x= 0.33 (Ca6[Si2O7]0.21[CO3]1.58Cl0.50[OH]7.08[H2O]0.42) Crystal Structure

General Information

  • Phase Label(s): Ca6[Si2O7]0.21[CO3]1.58Cl0.50[OH]7.08[H2O]0.42
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): defernite
  • Pearson Symbol: oP144
  • Space Group: 62
  • Phase Prototype: Ca6[Si2O7]0.21[CO3]1.58Cl0.50[OH]7.08[H2O]0.42
  • Measurement Detail(s): Guinier-Hägg film (determination of cell parameters), automatic diffractometer; Buerger-Supper Pace-Picker (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, disilicate, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, 1543 reflections, R = 0.075; wR = 0.052
  • Sample Detail(s): defernite sample from Namibia, Kombat mine, atomic absorption spectroscopy, electron microprobe analysis; 65.0 wt.% CaO, 1.2 wt.% MnO, 3.6 wt.% SiO2, 16.3 wt.% CO2, 11.47 wt.% H2O, 3.5 wt.% Cl, powder (determination of cell parameters), single crystal, 0.17×0.27×0.28 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca6[SiO4]0.33[CO3]1.67Cl0.17[OH]7.17
  • Alphabetic Formula: [CO3]1.67Ca6Cl0.17[OH]7.17[SiO4]0.33
  • Published Formula: Ca6(CO3)2−x(SiO4)x(OH)7(Cl,OH)1−2x, x= 0.33
  • Refined Formula: C1.74Ca6Cl0.52H0.52O13.27Si0.26
  • Wyckoff Sequence: 62,d2c23
  • Z Formula Units: 4
  • Density: ρ = 2.25 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]

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_1616318

  • 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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