Inorganic Solid Phases

Ca6(CO3)2(OH,Cl)8·nH2O, n ≈ 2 (Ca6[CO3]2Cl0.5[OH]7.5[H2O]2) Crystal Structure

General Information

  • Phase Label(s): Ca6[CO3]2Cl0.5[OH]7.5[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): defernite
  • Pearson Symbol: oP100
  • Space Group: 62
  • Phase Prototype: Ca6[CO3]2(Cl0.07[OH]0.93)7[OH][H2O]2
  • Measurement Detail(s): precession and Weissenberg photographs (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement, R = 0.142; wR = 0.082
  • Sample Detail(s): defernite sample from Turkey, Eastern Pontides, Ikizdere area, electron microprobe analysis; Ca5.62[CO3]1.52[SiO4]0.1[OH]7.32Cl0.47[H2O]1.87, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca6[CO3]2Cl0.5[OH]7.5[H2O]2
  • Alphabetic Formula: [CO3]2Ca6Cl0.5[H2O]2[OH]7.5
  • Published Formula: Ca6(CO3)2(OH,Cl)8·nH2O, n ≈ 2
  • Refined Formula: C2Ca6Cl0.42H10.58O14.58
  • Wyckoff Sequence: 62,d2c21
  • Z Formula Units: 4
  • Density: ρ = 2.42 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1821654

  • 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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