Inorganic Solid Phases

(Ca18.28Mn0.68)Al4(Fe0.29Cu0.71)(Al6.36Mg0.56Ti0.03Zn0.97)(Si17.51Al0.49)O68([OH]8.5F1.5) (Ca19Mg0.5Cu0.7Zn1.0Fe0.3Al11.0Si17.5O68[OH]8.5F1.5) Crystal Structure

General Information

  • Phase Label(s): Ca19Mg0.5Cu0.7Zn1.0Fe0.3Al11.0Si17.5O68[OH]8.5F1.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP260
  • Space Group: 126
  • Phase Prototype: Ca19Mg1.7Ti0.2Mn0.1Fe1.8Al9.2[SiO4]10[Si2O7]4O[OH]9
  • Measurement Detail(s): 25 (determination of cell parameters), automatic diffractometer; Nicolet R3 (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, block-diagonal least-squares refinement; 154 variables; 1520 reflections; F > 3σ(F), R = 0.0422; wR = 0.0351
  • Sample Detail(s): vesuvianite sample from (U.S.A. Washington D.C., National Museum), electron microprobe analysis, single crystal, 0.18×0.3 mm2 cross-section (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg0.5Cu0.7Zn1.0Fe0.3Al11.0Si17.5O68[OH]8.5F1.5
  • Alphabetic Formula: Al11.0Ca19Cu0.7F1.5Fe0.3Mg0.5O68[OH]8.5Si17.5Zn1.0
  • Published Formula: (Ca18.28Mn0.68)Al4(Fe0.29Cu0.71)(Al6.36Mg0.56Ti0.03Zn0.97)(Si17.51Al0.49)O68([OH]8.5F1.5)
  • Refined Formula: Al10.89Ca19Cu0.71F1.50Fe0.29H8.50Mg0.56O76.50Si17.51Zn1.04
  • Wyckoff Sequence: 126,k14hfe3dc
  • Z Formula Units: 2
  • Density: ρ = 3.45 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
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_2041413

  • 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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