Inorganic Solid Phases

Ca0.40(K0.44Na0.05)(Mn6.22Fe1.45Mg1.43Zn1.01)(Si14.42Al1.43Fe0.18)O38(OH)8·5.5H2O (K0.49Ca0.4Mg1.43Zn1.01Mn6.22Fe1.63Al1.43Si14.42O38[OH]8[H2O]5.5) Crystal Structure

General Information

  • Phase Label(s): K0.49Ca0.4Mg1.43Zn1.01Mn6.22Fe1.63Al1.43Si14.42O38[OH]8[H2O]5.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): bannisterite
  • Pearson Symbol: mS684
  • Space Group: 15
  • Phase Prototype: K0.5Ca0.4(Mg0.14Zn0.10Mn0.62Fe0.14)(Al0.1Si0.9)16O38[OH]8[H2O]5.5
  • Measurement Detail(s): automatic diffractometer; 20 (determination of cell parameters), automatic diffractometer; Picker (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 774 variables, wR = 0.039
  • Sample Detail(s): bannisterite sample from U.S.A. New Jersey, Sussex County, Franklin Furnace, chemical analysis; Ca0.40(K0.44Na0.05)(Mn6.22Fe1.45Mg1.43Zn1.01)(Si14.42Al1.43Fe0.18)O38[OH]8[H2O]5.5, single crystal (determination of cell parameters), single crystal, 0.09×0.14×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.49Ca0.4Mg1.43Zn1.01Mn6.22Fe1.63Al1.43Si14.42O38[OH]8[H2O]5.5
  • Alphabetic Formula: Al1.43Ca0.4Fe1.63[H2O]5.5K0.49Mg1.43Mn6.22O38[OH]8Si14.42Zn1.01
  • Published Formula: Ca0.40(K0.44Na0.05)(Mn6.22Fe1.45Mg1.43Zn1.01)(Si14.42Al1.43Fe0.18)O38(OH)8·5.5H2O
  • Refined Formula: Al1.42Ca0.50Fe1.62H19.69K0.34Mg1.41Mn6.15Na0.04O51.84Si14.40Zn
  • Wyckoff Sequence: 15,f85e
  • Z Formula Units: 8
  • Density: ρ = 2.75 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

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1217261

  • 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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