Inorganic Solid Phases

Na17H4[{α-P2W15Ti3O59(OH)3}43-Ti(H2O)3}4Br]·79H2O (H4Na17Ti16W60[PO4]8BrO204[OH]12[H2O]91, T = 90(2) K) Crystal Structure

General Information

  • Phase Label(s): H4Na17Ti16W60[PO4]8BrO204[OH]12[H2O]91
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP1764
  • Space Group: 14
  • Phase Prototype: H4Na17Ti16W60[PO4]8BrO204[OH]12[H2O]91
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 90(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, bromide, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 3970 variables; 89262 reflections; I > 2σ(I), R = 0.0622; wR = 0.1578
  • Sample Detail(s): sample prepared from Ti[SO4]2[H2O]4, BaBr2, Na12[B-α-P2W15O56][H2O]19, EtOH, Et2O, chemical analysis; 0.44 wt.% H, 25.2 wt.% O, 2.72 wt.% Na, 1.38 wt.% P, 4.60 wt.% Ti, 64.8 wt.% W, 0.3 wt.% Br, single crystal (determination of cell parameters), single crystal, 0.11×0.25×0.41 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H4Na17Ti16W60[PO4]8BrO204[OH]12[H2O]91
  • Alphabetic Formula: BrH4[H2O]91Na17O204[OH]12[PO4]8Ti16W60
  • Published Formula: Na17H4[{α-P2W15Ti3O59(OH)3}43-Ti(H2O)3}4Br]·79H2O
  • Refined Formula: BrH194Na17O339P8Ti16W60
  • Wyckoff Sequence: 14,e441
  • Z Formula Units: 4
  • 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
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1922670

  • 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