Inorganic Solid Phases

NaNa2[Mn2+4(Fe3+,Al)]Si8O22(OH)2 (K0.2Na2.4Ca0.18Mg2.2Mn2.61Fe0.28Al0.21Si7.92O22[OH]2) Crystal Structure

General Information

  • Phase Label(s): K0.2Na2.4Ca0.18Mg2.2Mn2.61Fe0.28Al0.21Si7.92O22[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kozulite
  • Pearson Symbol: mS98
  • Space Group: 12
  • Phase Prototype: K0.2Na2.4Ca0.18Mg2.2Mn2.61Fe0.28Al0.13(Al0.01Si0.99)8O22[OH]2
  • 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(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 111 variables; 1656 reflections; I > 2σ(I), R = 0.023; wR = 0.063
  • Sample Detail(s): kozulite sample from unknown, electron microprobe analysis; K0.20Na2.40Ca0.18Mn2+2.36Mn3+0.25Mg2.20Fe3+0.27Al0.20Si7.92Ti0.02O22[OH]1.86F0.14, single crystal (determination of cell parameters), single crystal, 0.04×0.05×0.06 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.2Na2.4Ca0.18Mg2.2Mn2.61Fe0.28Al0.21Si7.92O22[OH]2
  • Alphabetic Formula: Al0.21Ca0.18Fe0.28K0.2Mg2.2Mn2.61Na2.4O22[OH]2Si7.92
  • Published Formula: NaNa2[Mn2+4(Fe3+,Al)]Si8O22(OH)2
  • Refined Formula: Ca0.18H2K0.21Mg2.31Mn2.91Na2.34O24Si8
  • Wyckoff Sequence: 12,j8i4h2g2b
  • Z Formula Units: 2
  • Density: ρ = 3.23 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1125921

  • 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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