Inorganic Solid Phases

(Na,Ca)13Sr11(Zr,Y,Nb)14Si42B6O132(OH)12·12H2O (Na6.5Sr5.5Zr7Si21B3O66[OH]6[H2O]6) Crystal Structure

General Information

  • Phase Label(s): Na6.5Sr5.5Zr7Si21B3O66[OH]6[H2O]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): bobtraillite
  • Pearson Symbol: hP254
  • Space Group: 165
  • Phase Prototype: Na6.5Sr5.5Zr7Si21B3O66[OH]6[H2O]6
  • 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; 1575 reflections; F > 4σ(F), R = 0.0349; wR = 0.1088
  • Sample Detail(s): bobtraillite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, electron microprobe analysis; (Na11.20Ca1.22)(Sr10.59Ba0.16)(Zr12.69Y0.63Nb0.61Hf0.14)Si41.64B6O132[OH]12[H2O]12, single crystal (determination of cell parameters), single crystal, 0.02×0.08×0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na6.5Sr5.5Zr7Si21B3O66[OH]6[H2O]6
  • Alphabetic Formula: B3[H2O]6Na6.5O66[OH]6Si21Sr5.5Zr7
  • Published Formula: (Na,Ca)13Sr11(Zr,Y,Nb)14Si42B6O132(OH)12·12H2O
  • Refined Formula: B3H18Na6.46O78Si21Sr5.50Zr7
  • Wyckoff Sequence: 165,g19f4b
  • Z Formula Units: 2
  • Density: ρ = 3.12 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_1322173

  • 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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