Inorganic Solid Phases

NaBa(PO3S)·9H2O (NaBa[PO3S][H2O]9) Crystal Structure

General Information

  • Phase Label(s): NaBa[PO3S][H2O]9
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cP64
  • Space Group: 198
  • Phase Prototype: NaSr[PO3S][H2O]9
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE STADI P (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): thiophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 33 variables; 754 reflections, RP = 0.034; wRP = 0.047
  • Sample Detail(s): sample prepared from BaCl2[H2O]2, Na3[PO3S], powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: NaBa[PO3S][H2O]9
  • Alphabetic Formula: Ba[H2O]9Na[PO3S]
  • Published Formula: NaBa(PO3S)·9H2O
  • Refined Formula: BaH18NaO12PS
  • Wyckoff Sequence: 198,b4a4
  • Z Formula Units: 4
  • Density: ρ = 2.15 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_1931229

  • 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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