Inorganic Solid Phases

[Ca1.63Na0.87K0.39][Al0.39Mg2.85Fe2+0.84Fe3+0.54Mn0.01Ti0.49][Si5.97Al2.03]O23 (K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH]) Crystal Structure

General Information

  • Phase Label(s): K0.5Na0.5Ca2Mg3Ti0.5FeAl2.5Si6O23[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kaersutite
  • Pearson Symbol: mS82
  • Space Group: 12
  • Phase Prototype: NaCa2Mg3(Mg0.5Al0.5)2(Al0.25Si0.75)8O22F2
  • Measurement Detail(s): automatic diffractometer; 4-circle (determination of structural parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1052 reflections; I > 0σ(I), R = 0.047
  • Sample Detail(s): hornblende sample from New Zealand, Kakanui, single crystal, 0.06×0.08×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.39Na0.87Ca1.63Mg2.85Ti0.49Fe1.38Al2.42Si5.97O22.62[OH]1.38
  • Alphabetic Formula: Al2.42Ca1.63Fe1.38K0.39Mg2.85Na0.87O22.62[OH]1.38Si5.97Ti0.49
  • Published Formula: [Ca1.63Na0.87K0.39][Al0.39Mg2.85Fe2+0.84Fe3+0.54Mn0.01Ti0.49][Si5.97Al2.03]O23
  • Refined Formula: Al2.41Ca1.63Fe1.41H1.38K0.40Mg2.85Na0.86O24Si5.97Ti0.48
  • Wyckoff Sequence: 12,j7i3h2ga
  • Z Formula Units: 2
  • Density: ρ = 3.23 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_1715711

  • 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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