Inorganic Solid Phases

KCaAl3Si3O12 (K2Ca2Al6Si6O24, T = 423 K) Crystal Structure

General Information

  • Phase Label(s): K2Ca2Al6Si6O24
  • Structure Class(es): zeolite CHA
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR165
  • Space Group: 148
  • Phase Prototype: K2Ca2Al6Si6O24
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 423 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement on F2; 88 variables; 804 reflections; F > 4σ(F), R = 0.0479; wR = 0.1264
  • Sample Detail(s): willhendersonite sample from Germany, Rhineland-Palatinate, Eifel, Laacher See, Bellberg volcano, sample prepared from willhendersonite, electron microprobe analysis; Al/Si ratio 1.00(5), K/Ca ratio 1.00(5), single crystal (determination of cell parameters), single crystal, 0.025×0.05×0.07 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K2Ca2Al6Si6O24
  • Alphabetic Formula: Al6Ca2K2O24Si6
  • Published Formula: KCaAl3Si3O12
  • Refined Formula: Al6Ca1.51K1.84O24Si6
  • Wyckoff Sequence: 148,f9a
  • Z Formula Units: 3
  • Density: ρ = 1.74 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1221577

  • 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)

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