Inorganic Solid Phases

[Ca0.18Na0.03][Mg4.11Fe2+0.54Mn2.02][Si7.95Al0.05](O,OH,F)24 (Ca0.2Mg4.1Mn2Fe0.54Si8O21.7[OH]1.15F1.15) Crystal Structure

General Information

  • Phase Label(s): Ca0.2Mg4.1Mn2Fe0.54Si8O21.7[OH]1.15F1.15
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cummingtonite
  • Pearson Symbol: mS78
  • Space Group: 12
  • Phase Prototype: (Mg0.6Fe0.4)7Si8O22[OH]2
  • Measurement Detail(s): automatic diffractometer; 4-circle (determination of structural parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1611 reflections; I > 0σ(I), R = 0.048
  • Sample Detail(s): cummingtonite sample from Canada, Labrador, Wabush iron formation, chemical analysis, single crystal, 0.08×0.18×0.21 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.2Mg4.1Mn2Fe0.54Si8O21.7[OH]1.15F1.15
  • Alphabetic Formula: Ca0.2F1.15Fe0.54Mg4.1Mn2O21.7[OH]1.15Si8
  • Published Formula: [Ca0.18Na0.03][Mg4.11Fe2+0.54Mn2.02][Si7.95Al0.05](O,OH,F)24
  • Refined Formula: Ca0.18Fe0.55Mg4.20Mn2.05Na0.02O24Si8
  • Wyckoff Sequence: 12,j7i2h2ga
  • Z Formula Units: 2
  • Density: ρ = 3.18 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1715710

  • 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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