Inorganic Solid Phases

Ca18.77Bi0.08(Mn1.76Fe0.42)(Al8.50Mg3.01)(As0.16Sb0.02)Si18.10O69(OH)6.86F2.03Cl0.11 (Ca18.77Mg3Mn1.76Fe0.42Al8.5Si18.1As0.24O69[OH]6.86F2.14) Crystal Structure

General Information

  • Phase Label(s): Ca18.77Mg3Mn1.76Fe0.42Al8.5Si18.1As0.24O69[OH]6.86F2.14
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP308
  • Space Group: 126
  • Phase Prototype: Ca18.77Mg3Mn1.76Fe0.42Al8.5Si18.1As0.24O69[OH]6.86F2.14
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS X8 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 179 variables; 2530 reflections; I > 2σ(I), R = 0.0167; wR = 0.0453
  • Sample Detail(s): vesuvianite sample from Sweden, Värmland, Langban, electron microprobe analysis; Ca18.77Bi0.08(Mn1.76Fe0.42)(Al8.50Mg3.01)(As0.16Sb0.02)Si18.10O69[OH]6.86F2.03Cl0.11, single crystal (determination of cell parameters), single crystal, 0.10×0.15×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca18.77Mg3Mn1.76Fe0.42Al8.5Si18.1As0.24O69[OH]6.86F2.14
  • Alphabetic Formula: Al8.5As0.24Ca18.77F2.14Fe0.42Mg3Mn1.76O69[OH]6.86Si18.1
  • Published Formula: Ca18.77Bi0.08(Mn1.76Fe0.42)(Al8.50Mg3.01)(As0.16Sb0.02)Si18.10O69(OH)6.86F2.03Cl0.11
  • Refined Formula: Al11.27As0.13Bi0.12Ca18.31Cl0.13Fe0.45Mn1.73O78Si18
  • Wyckoff Sequence: 126,k16h2fe5dc
  • 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
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_1229342

  • 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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