Inorganic Solid Phases

(Ca0.961Mn0.034Fe0.005)3Si3O9 (Ca0.96Mn0.03Fe0.01SiO3) Crystal Structure

General Information

  • Phase Label(s): Ca0.96Mn0.03Fe0.01SiO3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): wollastonite 1A
  • Pearson Symbol: aP30
  • Space Group: 2
  • Phase Prototype: CaSiO3-a
  • Measurement Detail(s): automatic diffractometer; 12 (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): silicate
  • Interpretation Detail(s): complete structure determined; composition dependence studied, least-squares refinement; 1921 reflections, R = 0.035; wR = 0.035
  • Sample Detail(s): wollastonite sample from Australia, New South Wales, Broken Hill, electron microprobe analysis; nominal composition Ca19.32Mn0.67O59.96Si19.92, single crystal (determination of cell parameters), single crystal, 0.30×0.08×0.06 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.947Mn0.034Fe0.005SiO3
  • Alphabetic Formula: Ca0.947Fe0.005Mn0.034O3Si
  • Published Formula: (Ca0.961Mn0.034Fe0.005)3Si3O9
  • Refined Formula: Ca0.96Mn0.04O3Si
  • Wyckoff Sequence: 2,i15
  • Z Formula Units: 6
  • Density: ρ = 2.93 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_2060554

  • 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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