Inorganic Solid Phases

Ca6[Fe3+0.6Al0.2Mn4+0.2]2(SO4)2.7[B(OH)3]0.3[B(OH)4](OH)12·24H2O (Ca6Mn0.4Fe1.2Al0.4B1.3[SO4]2.7[OH]16.9[H2O]24) Crystal Structure

General Information

  • Phase Label(s): Ca6Mn0.4Fe1.2Al0.4B1.3[SO4]2.7[OH]16.9[H2O]24
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): sturmanite
  • Pearson Symbol: hP146
  • Space Group: 159
  • Phase Prototype: Ca6(Mn0.2Fe0.6Al0.2)2B1.3[SO4]2.7[OH]16.9[H2O]24
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Ital Structures (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 201 variables; I > 2σ(I), R = 0.079
  • Sample Detail(s): sturmanite sample from South Africa, Northern Cape Province, Kalahari, Kuruman, Black Rock mine, electron microprobe analysis, energy-dispersive X-ray analysis; composition detected as Ca6(Fe0.6Al0.2Mn0.2)2[SO4]2.7[B[OH]3]0.3(B[OH]4)[OH]12[H2O]24, single crystal (determination of cell parameters), single crystal, 0.16×0.25×0.42 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca6Mn0.4Fe1.2Al0.4B1.3[SO4]2.7[OH]16.9[H2O]24
  • Alphabetic Formula: Al0.4B1.3Ca6Fe1.2[H2O]24Mn0.4[OH]16.9[SO4]2.7
  • Published Formula: Ca6[Fe3+0.6Al0.2Mn4+0.2]2(SO4)2.7[B(OH)3]0.3[B(OH)4](OH)12·24H2O
  • Refined Formula: Al0.35B1.27Ca6Fe1.06H64.86Mn0.35O51.76S2.72
  • Wyckoff Sequence: 159,c20b11a2
  • Z Formula Units: 2
  • Density: ρ = 1.86 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1321131

  • 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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