Inorganic Solid Phases

KCa2(Fe2+4Fe3+)Si6Al2O22F2 (KCa2Mg1.5Fe3.5Al2Si6O22F2) Crystal Structure

General Information

  • Phase Label(s): KCa2Mg1.5Fe3.5Al2Si6O22F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): potassic-fluoro-hastingsite
  • Pearson Symbol: mS90
  • Space Group: 12
  • Phase Prototype: Na0.86Ca2.04Mg0.16(Mg0.85Al0.15)5(Al0.26Si0.74)8O22F2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX (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, least-squares refinement; 116 variables; 1190 reflections, R = 0.0247
  • Sample Detail(s): fluoro-potassichastingsite sample from U.S.A. New York, Orange County, Tuxedo, Greenwood mine, electron microprobe analysis; (K0.59Na0.25)(Ca1.87Na0.13)(Fe2+2.60Mg1.56Fe3+0.53Al0.26Mn0.03Ti0.01)(Si6.36Al1.64)O22.68[F1.11[OH]0.73Cl0.16], single crystal (determination of cell parameters), single crystal, 0.052×0.155×0.175 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCa2Mg1.5Fe3.5Al2Si6O22F2
  • Alphabetic Formula: Al2Ca2F2Fe3.5KMg1.5O22Si6
  • Published Formula: KCa2(Fe2+4Fe3+)Si6Al2O22F2
  • Refined Formula: Ca1.90F1.98Fe2.82K0.75Mg2.18O22.02Si7.49
  • Wyckoff Sequence: 12,j7i3h3g2a
  • 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]

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_1223856

  • 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