Inorganic Solid Phases

PrC2O4Br·3H2O (Pr[C2O4]Br[H2O]3) Crystal Structure

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General Information

  • Phase Label(s): Pr[C2O4]Br[H2O]3
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: mP44
  • Space Group: 14
  • Phase Prototype: La[C2O4]Cl[H2O]3
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxalate, bromide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 100 variables; 1974 reflections; F > 3σ(F), R = 0.0381; wR = 0.0383
  • Sample Detail(s): sample prepared from HBr, praseodymium oxalate, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Pr[C2O4]Br[H2O]3
  • Alphabetic Formula: Br[C2O4][H2O]3Pr
  • Published Formula: PrC2O4Br·3H2O
  • Refined Formula: BrC2H6O7Pr
  • Wyckoff Sequence: 14,e11
  • Z Formula Units: 4
  • Density: ρ = 3.03 Mg·m−3
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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]

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_1415483

  • 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)

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