Inorganic Solid Phases

KCa2(Fe2+4Al)Si6Al2O22(OH)2, (K0.54Na0.42)(Ca1.95Na0.05)(Fe2+2.59Mg1.44Al0.67Ti0.22Cr0.05Mn0.03)(Si5.91Al2.09)O22(OH)1.94F0.06 (K0.55Na0.47Ca1.95Mg1.44Ti0.27Fe2.6Al2.76Si5.91O22[OH]2) Crystal Structure

General Information

  • Phase Label(s): K0.55Na0.47Ca1.95Mg1.44Ti0.27Fe2.6Al2.76Si5.91O22[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ferro-pargasite
  • Pearson Symbol: mS80
  • Space Group: 12
  • Phase Prototype: NaCa2Mg2(Mg0.67Sc0.33)3(Al0.25Si0.75)8O22[OH]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 103 variables; 1078 reflections, R = 0.0649; wR = 0.1784
  • Sample Detail(s): ferropargasite sample from Japan, Mie Prefecture, Kabutoichiba, electron microprobe analysis; (K0.54Na0.42)(Ca1.95Na0.05)(Fe2+2.59Mg1.44Al0.67Ti0.22Cr0.05Mn0.03)(Si5.91Al2.09)O22[OH]1.94F0.06, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.55Na0.47Ca1.95Mg1.44Ti0.27Fe2.6Al2.76Si5.91O22[OH]2
  • Alphabetic Formula: Al2.76Ca1.95Fe2.6K0.55Mg1.44Na0.47O22[OH]2Si5.91Ti0.27
  • Published Formula: KCa2(Fe2+4Al)Si6Al2O22(OH)2, (K0.54Na0.42)(Ca1.95Na0.05)(Fe2+2.59Mg1.44Al0.67Ti0.22Cr0.05Mn0.03)(Si5.91Al2.09)O22(OH)1.94F0.06
  • Refined Formula: Al2.08Ca1.95F0.06Fe2.96H1.94K0.54Mg2.04Na0.47O23.94Si5.92
  • Wyckoff Sequence: 12,j7i2h2gba
  • Z Formula Units: 2
  • Density: ρ = 3.34 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1223486

  • 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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