Inorganic Solid Phases

(Ba1.00Na0.02)(Al1.99Si2.00)O8 β-form (Na0.02BaAl1.99Si2O8 ht, T = 635 K) Crystal Structure

General Information

  • Phase Label(s): Na0.02BaAl1.99Si2O8 ht
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP13
  • Space Group: 147
  • Phase Prototype: BaAl2[SiO4]2-b
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. New York, Brookhaven National Laboratory, National Synchrotron Light Source, X7B (determination of structural parameters), X-rays, synchrotron; λ = 0.11153 nm (determination of cell and structural parameters), T = 635 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 31 variables, RP = 0.0498; wRP = 0.0702; RB = 0.0648
  • Sample Detail(s): sample prepared from Na forms of synthetic zeolites LTA (Si/Al=1.00), Ba2+, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.02BaAl1.99[SiO4]2
  • Alphabetic Formula: Al1.99BaNa0.02[SiO4]2
  • Published Formula: (Ba1.00Na0.02)(Al1.99Si2.00)O8 β-form
  • Refined Formula: Al2Ba0.99O8Si2
  • Wyckoff Sequence: 147,gd3a
  • Z Formula Units: 1
  • Density: ρ = 3.25 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]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1420558

  • 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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