Inorganic Solid Phases

CaMnMn2Al2[PO4]4(OH)2·8H2O (CaMn3Al2[PO4]4[OH]2[H2O]8) Crystal Structure

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General Information

  • Phase Label(s): CaMn3Al2[PO4]4[OH]2[H2O]8
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): whiteite-(CaMnMn)
  • Pearson Symbol: mP72
  • Space Group: 13
  • Phase Prototype: CaMg2MnFe2[PO4]4[OH]2[H2O]8
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (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): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 180 variables; 5702 reflections; I > 2σ(I), R = 0.0679; wR = 0.1382
  • Sample Detail(s): whiteite sample from Germany, Bavaria, Hagendorf-Süd, electron microprobe analysis; (Ca0.63Zn0.26Na0.14)(Mn0.60Fe2+0.40)(Mn1.40Fe2+0.37Mg0.18Fe3+0.06)(Al1.88Fe3+0.12)[PO4]4[OH]2[H2O]7.89, twinned crystal (determination of cell parameters), twinned crystal, 0.01×0.01×0.03 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaMn3Al2[PO4]4[OH]2[H2O]8
  • Alphabetic Formula: Al2Ca[H2O]8Mn3[OH]2[PO4]4
  • Published Formula: CaMnMn2Al2[PO4]4(OH)2·8H2O
  • Refined Formula: Al1.84Ca0.93Fe0.16H18Mg0.05Mn2.95O26P4Zn0.07
  • Wyckoff Sequence: 13,g15fe2dca
  • Z Formula Units: 2
  • Density: ρ = 2.76 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]

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_1229492

  • 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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