Inorganic Solid Phases

[Ta6Br12(H2O)6]Br2·[Ta6Br12(OH)4(H2O)2]·18H2O (Ta6Br13[OH]2[H2O]13, T = 200 K) Crystal Structure

General Information

  • Phase Label(s): Ta6Br13[OH]2[H2O]13
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP68
  • Space Group: 2
  • Phase Prototype: Ta6Br13[OH]2[H2O]13
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters), T = 200 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, bromide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 307 variables; I > 4σ(I), R = 0.0886; wR = 0.2379
  • Sample Detail(s): sample prepared from Ta6Br14[H2O]8, CuBr2[H2O]2, chemical analysis; composition confirmed; amounts of CuTa6Br16[H2O]16, single crystal (determination of cell parameters), single crystal, 0.012×0.02×0.03 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ta6Br13[OH]2[H2O]13
  • Alphabetic Formula: Br13[H2O]13[OH]2Ta6
  • Published Formula: [Ta6Br12(H2O)6]Br2·[Ta6Br12(OH)4(H2O)2]·18H2O
  • Refined Formula: Br13H28O15Ta6
  • Wyckoff Sequence: 2,i34
  • Z Formula Units: 2
  • Density: ρ = 4.67 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_1810714

  • 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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