Inorganic Solid Phases

Na12Sr24Ba4Zr26Si78B12O246(OH)24·18H2O (Na15Ba4Sr21Zr26Si77B13O246[OH]24[H2O]18) Crystal Structure

General Information

  • Phase Label(s): Na15Ba4Sr21Zr26Si77B13O246[OH]24[H2O]18
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): rogermitchellite
  • Pearson Symbol: hP456
  • Space Group: 165
  • Phase Prototype: Na15Ba4Sr21Zr26Si77B13O246[OH]24[H2O]18
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS P4 SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 3571 reflections, R = 0.0462; wR = 0.1273
  • Sample Detail(s): rogermitchellite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, Poudrette quarry, electron microprobe analysis; Na12(Sr21.16Na1.17Ca0.21)Ba4.00(Zr25.33Ti0.93)(Si77.02B0.98)B12O246[OH]24[H2O]18, single crystal (determination of cell parameters), single crystal, 0.05×0.08×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na15Ba4Sr21Zr26Si77B13O246[OH]24[H2O]18
  • Alphabetic Formula: B13Ba4[H2O]18Na15O246[OH]24Si77Sr21Zr26
  • Published Formula: Na12Sr24Ba4Zr26Si78B12O246(OH)24·18H2O
  • Refined Formula: B9Ba4H62.88Na14.40O289.44Si81Sr21.60Zr26
  • Wyckoff Sequence: 165,g34f6edb
  • Z Formula Units: 1
  • Density: ρ = 3.30 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [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_1225464

  • 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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