Inorganic Solid Phases

Li6[Mn3(H2O)12V18O42(EO4)]·24H2O, E= V,S (Li6V18Mn3[VO4]0.5[SO4]0.5O42[H2O]36, T = 183 K) Crystal Structure

General Information

  • Phase Label(s): Li6V18Mn3[VO4]0.5[SO4]0.5O42[H2O]36
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cI312
  • Space Group: 229
  • Phase Prototype: Li6V18Mn3[(V0.5S0.5)O4]O42[H2O]36
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 183(2) K (determination of cell parameters), T = 183 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, vanadate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 47 variables; 466 reflections; I > 2σ(I), R = 0.0374; wR = 0.0967
  • Sample Detail(s): sample prepared from LiOH[H2O], V2O5, NH2H2[H2SO4], MnCl2[H2O]4, titration; ~16 V4+ per formula unit, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Li6V18Mn3[VO4]0.5[SO4]0.5O42[H2O]36
  • Alphabetic Formula: [H2O]36Li6Mn3O42[SO4]0.5V18[VO4]0.5
  • Published Formula: Li6[Mn3(H2O)12V18O42(EO4)]·24H2O, E= V,S
  • Refined Formula: H72Li6Mn3O82S0.50V18.50
  • Wyckoff Sequence: 229,k2j2h3fe2ba
  • Z Formula Units: 2
  • Density: ρ = 2.26 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1252886

  • 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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