Inorganic Solid Phases

Ca19Mn3.5Al9.5Si17.4(O,OH)78 (H0.5Ca19Mn3.5Al9.5[SiO4]9.4[Si2O7]4[OH]12.4) Crystal Structure

General Information

  • Phase Label(s): H0.5Ca19Mn3.5Al9.5[SiO4]9.4[Si2O7]4[OH]12.4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP284
  • Space Group: 85
  • Phase Prototype: H0.5Ca19(Mn0.27Al0.73)13[SiO4]9.4[Si2O7]4[OH]12.4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 273 variables; 2832 reflections; I > 2σ(I), R = 0.0385; wR = 0.0467
  • Sample Detail(s): vesuvianite sample from South Africa, Northern Cape Province, Kalahari manganese field, N'Chwaning mine, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.5Ca19Mn3.5Al9.5[SiO4]9.4[Si2O7]4[OH]12.4
  • Alphabetic Formula: Al9.5Ca19H0.5Mn3.5[OH]12.4[SiO4]9.4[Si2O7]4
  • Published Formula: Ca19Mn3.5Al9.5Si17.4(O,OH)78
  • Refined Formula: Al9.48B0.48Ca19H8Mn3.52O78.40Si17.34
  • Wyckoff Sequence: 85,g32fedc6ba
  • Z Formula Units: 2
  • Density: ρ = 3.44 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
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_1020260

  • 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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