Inorganic Solid Phases

Ca24Mg8[AlSi4(O,OH)16]2(BO3)8(CO3)8(H2O,Cl) (Ca6Mg2Al0.375[SiO4]1.5[BO3]2.125[CO3]2.375[H2O]0.5) Crystal Structure

General Information

  • Phase Label(s): Ca6Mg2Al0.375[SiO4]1.5[BO3]2.125[CO3]2.375[H2O]0.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): harkerite
  • Pearson Symbol: cF520
  • Space Group: 227
  • Phase Prototype: Ca6Mg2Al0.375[SiO4]1.5[BO3]2.125[CO3]2.375[H2O]0.5
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, carbonate, orthosilicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1175 reflections; F2 > 3σ(F2), R = 0.067
  • Sample Detail(s): harkerite sample from United Kingdom, Scotland, Skye Island, single crystal (determination of cell parameters), single crystal, 0.22×0.22×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca24Mg8Al2Si8[BO3]8[CO3]8O30[OH]2[H2O]
  • Alphabetic Formula: Al2[BO3]8[CO3]8Ca24[H2O]Mg8O30[OH]2Si8
  • Published Formula: Ca24Mg8[AlSi4(O,OH)16]2(BO3)8(CO3)8(H2O,Cl)
  • Refined Formula: Al2B8C8Ca24H4Mg8O81Si8
  • Wyckoff Sequence: 166,i3h14fedc7a
  • Z Formula Units: 3
  • Density: ρ = 3.00 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_1615838

  • 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