Inorganic Solid Phases

(Si6.031Al1.969)(Al0.168Fe3+0.327Ti0.688Cr0.002Ni0.002Mg3.032Fe2+0.781)(Fe2+0.073Mn2+0.017Ca1.910)(Ca0.060Na0.731K0.179)[(OH)0.865F0.200O0.935]O22 (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 (determination of cell and 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 on F; 129 variables; 1210 reflections; F > 3σ(F), R = 0.0178
  • Sample Detail(s): amphibole sample from Greenland, Kaersut, electron microprobe analysis; (Si6.031Al1.969)(Al0.168Fe3+0.327Ti0.688Cr0.002Ni0.002Mg3.032Fe2+0.781)(Fe2+0.073Mn2+0.017Ca1.910)(Ca0.060Na0.731K0.179)([OH]0.865F0.200O0.935)O22, single crystal (determination of cell parameters), single crystal, 0.22×0.43×0.75 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.91Ca1.97Mg3.03Ti0.69Fe1.2Al2.14Si6.03O22.935[OH]0.865F0.2
  • Alphabetic Formula: Al2.14Ca1.97F0.2Fe1.2Mg3.03Na0.91O22.935[OH]0.865Si6.03Ti0.69
  • Published Formula: (Si6.031Al1.969)(Al0.168Fe3+0.327Ti0.688Cr0.002Ni0.002Mg3.032Fe2+0.781)(Fe2+0.073Mn2+0.017Ca1.910)(Ca0.060Na0.731K0.179)[(OH)0.865F0.200O0.935]O22
  • Refined Formula: Al2.13Ca1.97Fe1.20H2K0.18Mg3Mn0.02Na0.73O24Si6.04Ti0.70
  • Wyckoff Sequence: 12,j7i3h3g2ba
  • Z Formula Units: 2
  • Density: ρ = 3.21 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_1243722

  • 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

    Citation copied