Inorganic Solid Phases

(Na0.96Ca0.13)(Ca1.51Mn0.49)(Mg3.47Mn0.73Al0.80)(Si5.95Al2.05)O22F2 (Na0.96Ca1.64Mg3.47Mn1.22Al2.85Si5.95O22F2) Crystal Structure

General Information

  • Phase Label(s): Na0.96Ca1.64Mg3.47Mn1.22Al2.85Si5.95O22F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pargasite
  • Pearson Symbol: mS92
  • Space Group: 12
  • Phase Prototype: K0.08Na0.44Ca1.6Mg3.16Ti0.17Fe1.68Al1.54Si6.76O22[OH]2
  • Measurement Detail(s): automatic diffractometer; 50 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 965 reflections; I > 5σ(I), R = 0.014
  • Sample Detail(s): pargasite sample from synthetic, sample prepared from NaF, CaF2, MnCO3, MgO, γ-Al2O3, SiO2 glass, electron microprobe analysis; (Si5.947Al2.053)(Al0.796Mn1.224Mg3.468)(Mn0.488Ca1.637)(Ca0.125Na0.964)F2O22, single crystal (determination of cell parameters), single crystal, 0.10×0.16×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.96Ca1.64Mg3.47Mn1.22Al2.85Si5.95O22F2
  • Alphabetic Formula: Al2.85Ca1.64F2Mg3.47Mn1.22Na0.96O22Si5.95
  • Published Formula: (Na0.96Ca0.13)(Ca1.51Mn0.49)(Mg3.47Mn0.73Al0.80)(Si5.95Al2.05)O22F2
  • Refined Formula: Al2.85Ca1.65F2Mg3.38Mn1.24Na0.87O22Si6.01
  • Wyckoff Sequence: 12,j7i3h3g2ba
  • Z Formula Units: 2
  • Density: ρ = 3.22 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1601571

  • 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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