Inorganic Solid Phases

F-bearing vesuvianite, Na0.20Ca18.49Mg1.27Ti1.06Fe2+1.11Al9.48Si18.38S6+0.08Cl0.14O70.62[OH]5.20F2.04 (Na0.9Ca2.0Mg3.2Ti0.1Fe1.1Al2.3Si6.1O22.3[OH]0.9F0.8) Crystal Structure

General Information

  • Phase Label(s): Na0.9Ca2.0Mg3.2Ti0.1Fe1.1Al2.3Si6.1O22.3[OH]0.9F0.8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pargasite
  • Pearson Symbol: mS82
  • Space Group: 12
  • Phase Prototype: NaCa2Mg3(Mg0.5Al0.5)2(Al0.25Si0.75)8O22F2
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1949 reflections, R = 0.034; wR = 0.031
  • Sample Detail(s): vesuvianite sample from unknown, electron microprobe analysis; Na0.20Ca18.49Mg1.27Ti1.06Fe2+1.11Al9.48Si18.38S6+0.08Cl0.14O70.62[OH]5.20F2.04, single crystal (determination of cell parameters), single crystal, 0.26 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.2Ca18.5Mg1.2Ti1.2Fe1.1Al9.5[SiO4]10[Si2O7]4O1.1[OH]6.9F2.0
  • Alphabetic Formula: Al9.5Ca18.5F2.0Fe1.1Mg1.2Na0.2O1.1[OH]6.9[SiO4]10[Si2O7]4Ti1.2
  • Published Formula: F-bearing vesuvianite, Na0.20Ca18.49Mg1.27Ti1.06Fe2+1.11Al9.48Si18.38S6+0.08Cl0.14O70.62[OH]5.20F2.04
  • Refined Formula: Al9.53Ca18.50F2Fe1.07H5.40Mg1.28Na0.20O76Si18Ti1.12
  • Wyckoff Sequence: 126,k14hfe5dc
  • Z Formula Units: 2
  • Density: ρ = 3.39 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_1818963

  • 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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