Inorganic Solid Phases

vesuvianite (Na0.4Ca18.6Mg0.2Cu0.3Mn0.8Al11.6[SiO4]10[Si2O7]4O[OH]8.4F0.6) Crystal Structure

General Information

  • Phase Label(s): Na0.4Ca18.6Mg0.2Cu0.3Mn0.8Al11.6[SiO4]10[Si2O7]4O[OH]8.4F0.6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP260
  • Space Group: 104
  • Phase Prototype: Ca19.22Mg2.3Fe1.57Al8.73[SiO4]10[Si2O7]4S0.18O0.66[OH]9.34
  • 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)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 206 variables; 3029 reflections; F > 2σ(F), R = 0.0344; wR = 0.0831
  • Sample Detail(s): vesuvianite sample from South Africa, Northern Cape Province, Kalahari manganese field, N'Chwaning mine, electron microprobe analysis; Ca18.555−18.661Sr0−0.019Ba0−0.025Na0.585−0.689Al11.529−12.079Mn0.222−0.811Mg0.138−0.258Cu0.256−0.891Si18OxHyF0.279−0.627Cl0−0.008, single crystal (determination of cell parameters), single crystal, 0.02×0.02×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.4Ca18.6Mg0.2Cu0.3Mn0.8Al11.6[SiO4]10[Si2O7]4O[OH]8.4F0.6
  • Alphabetic Formula: Al11.6Ca18.6Cu0.3F0.6Mg0.2Mn0.8Na0.4O[OH]8.4[SiO4]10[Si2O7]4
  • Published Formula: vesuvianite
  • Refined Formula: Al12Ca18.76Cu0.43H9Mg0.07Mn0.43Na0.31O78Si18
  • Wyckoff Sequence: 104,c30b2a6
  • Z Formula Units: 2
  • Density: ρ = 3.41 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_1020275

  • 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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