Inorganic Solid Phases

{[Ce(H2O)6]3[W3S7(C2O4)3]4}Br·24.95H2O (Ce3W12[C2O4]12S28Br[H2O]42.95, T = 90.0(2) K) Crystal Structure

General Information

  • Phase Label(s): Ce3W12[C2O4]12S28Br[H2O]42.95
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP412
  • Space Group: 150
  • Phase Prototype: Ce3W12[C2O4]12S28Br[H2O]42.9
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS X8 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 90.0(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxalate, bromide, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 530 variables; 11234 reflections, R = 0.036; wR = 0.092
  • Sample Detail(s): sample prepared from K2W3S7[C2O4]3·0.5KBr[H2O]5, Ce[NO3]3[H2O]6, chemical analysis; 5.70 wt.% C, 0.96 wt.% H, single crystal (determination of cell parameters), single crystal, 0.036×0.040×0.376 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ce3W12[C2O4]12S28Br[H2O]42.95
  • Alphabetic Formula: Br[C2O4]12Ce3[H2O]42.95S28W12
  • Published Formula: {[Ce(H2O)6]3[W3S7(C2O4)3]4}Br·24.95H2O
  • Refined Formula: BrC24Ce3H85.62O90.81S28W12
  • Wyckoff Sequence: 150,g67fed2
  • Z Formula Units: 2
  • Density: ρ = 2.46 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_1214905

  • 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