Inorganic Solid Phases

[Mn3O(O2CCCl3)6(H2O)3]·3H2O (Mn3[CCl3CO2]6O[H2O]6) Crystal Structure

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General Information

  • Phase Label(s): Mn3[CCl3CO2]6O[H2O]6
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP112
  • Space Group: 176
  • Phase Prototype: Mn3[CCl3CO2]6O[H2O]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): trichloro-acetate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, I > 2σ(I), R = 0.0658; wR = 0.1359
  • Sample Detail(s): sample prepared from Mn12O12(Oac)16[H2O]4(HOAc)2[H2O]4, Cl3CCO2H, chemical analysis; 11.55 wt.% C, 0.81 wt.% H, single crystal (determination of cell parameters), single crystal, 0.10×0.25×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mn3[CCl3CO2]6O[H2O]6
  • Alphabetic Formula: [CCl3CO2]6[H2O]6Mn3O
  • Published Formula: [Mn3O(O2CCCl3)6(H2O)3]·3H2O
  • Refined Formula: C12Cl18H12Mn3O19
  • Wyckoff Sequence: 176,i8h2ca
  • Z Formula Units: 2
  • Density: ρ = 2.09 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1812613

  • 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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