Inorganic Solid Phases

Ca(Mn3+0.590.24Mg2+0.17)2{(AsO4)0.76[AsO2(OH)2]0.24}2[(OH)0.59(H2O)0.41]2 (H0.96CaMg0.34Mn1.18[AsO4]2[OH]1.18[H2O]0.82) Crystal Structure

General Information

  • Phase Label(s): H0.96CaMg0.34Mn1.18[AsO4]2[OH]1.18[H2O]0.82
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): manganlotharmeyerite
  • Pearson Symbol: mS30
  • Space Group: 12
  • Phase Prototype: NaCu2[SO4]2[OH][H2O]
  • 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 = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 48 variables; 387 reflections; I > 4σ(I), R = 0.025; wR = 0.058
  • Sample Detail(s): manganlotharmeyerite sample from Switzerland, Graubünden (Grisons), Val Ferrera, Starlera mine, electron microprobe analysis; (Ca0.94Sr0.01Na0.01)(Mn3+0.450.26Mg0.20Ni0.03Fe0.02Zn0.02Al0.01Co0.01)2(As0.98V0.02)2O10H4.16, single crystal (determination of cell parameters), single crystal, 0.03×0.06×0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.96CaMg0.34Mn1.18[AsO4]2[OH]1.18[H2O]0.82
  • Alphabetic Formula: [AsO4]2CaH0.96[H2O]0.82Mg0.34Mn1.18[OH]1.18
  • Published Formula: Ca(Mn3+0.590.24Mg2+0.17)2{(AsO4)0.76[AsO2(OH)2]0.24}2[(OH)0.59(H2O)0.41]2
  • Refined Formula: As2CaH3.78Mg0.34Mn1.18O10
  • Wyckoff Sequence: 12,ji4fa
  • Z Formula Units: 2
  • Density: ρ = 3.80 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]

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_1014158

  • 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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