Inorganic Solid Phases

[(Ca1.7Mg0.3Na10.9K2.1)(Al16.4Si55.4)O144]·51.6H2O (K1.05Na5.45Ca0.85Mg0.15Al8.2Si27.7O72[H2O]25.8) Crystal Structure

General Information

  • Phase Label(s): K1.05Na5.45Ca0.85Mg0.15Al8.2Si27.7O72[H2O]25.8
  • Structure Class(es): zeolite STI
  • Classification by Properties:
  • Mineral Name(s): barrerite
  • Pearson Symbol: oS384
  • Space Group: 63
  • Phase Prototype: K1.05Na5.45Ca0.85Mg0.15(Al0.23Si0.77)36O72[H2O]25.8
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2483 reflections; I > 2σ(I)
  • Sample Detail(s): barrerite sample from Italy, Sardinia, Capo Pula, chemical analysis; (Ca1.68Mg0.34Na10.90K2.12)[(Al16.38Fe0.02)Si55.44O144][H2O]51.56, single crystal (determination of cell parameters), single crystal, 0.25×0.35×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.05Na5.45Ca0.85Mg0.15Al8.2Si27.7O72[H2O]25.8
  • Alphabetic Formula: Al8.2Ca0.85[H2O]25.8K1.05Mg0.15Na5.45O72Si27.7
  • Published Formula: [(Ca1.7Mg0.3Na10.9K2.1)(Al16.4Si55.4)O144]·51.6H2O
  • Refined Formula: Al8.21Ca0.77H58.56K0.98Mg0.01Na5.02O101.28Si27.79
  • Wyckoff Sequence: 63,h15g5f10ec4
  • Z Formula Units: 2
  • Density: ρ = 2.11 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]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1920416

  • 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