Inorganic Solid Phases

Ca2Mn2+Fe3+[Si4O12(OH)](H2O)2 (Ca2MnFeSi4O12[OH][H2O]2) Crystal Structure

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General Information

  • Phase Label(s): Ca2MnFeSi4O12[OH][H2O]2
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): hubeite
  • Pearson Symbol: aP48
  • Space Group: 2
  • Phase Prototype: Ca2MnFeSi4O12[OH][H2O]2
  • Measurement Detail(s): automatic diffractometer; 6254 (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 2875 reflections; F > 5σ(F), R = 0.022; wR = 0.025
  • Sample Detail(s): hubeite sample from China, Hubei Province, Huangshi, Daye mine, electron microprobe analysis; 44.48 wt.% SiO2, 0.41 wt.% Al2O3, 13.85 wt.% Fe2O3, 0.27 wt.% MgO, 11.36 wt.% MnO, 21.98 wt.% CaO, 8.33 wt.% H2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2MnFeSi4O12[OH][H2O]2
  • Alphabetic Formula: Ca2Fe[H2O]2MnO12[OH]Si4
  • Published Formula: Ca2Mn2+Fe3+[Si4O12(OH)](H2O)2
  • Refined Formula: Ca2FeH5MnO15Si4
  • Wyckoff Sequence: 2,i24
  • Z Formula Units: 2
  • Density: ρ = 3.02 Mg·m−3
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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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1321130

  • 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)

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