Inorganic Solid Phases

K7.0Si46 (K3.5Si23 rt) Crystal Structure

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General Information

  • Phase Label(s): K3.5Si23 rt
  • Structure Class(es): clathrate
  • Classification by Properties: semimetal
  • Mineral Name(s): –
  • Pearson Symbol: cP54
  • Space Group: 223
  • Phase Prototype: Na4Si23
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE STADI P (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154056 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.214; RB = 0.093
  • Sample Detail(s): sample prepared from K4Si4, NH4Cl, energy-dispersive X-ray analysis; presence of solely K and Si confirmed, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K3.5Si23
  • Alphabetic Formula: K3.5Si23
  • Published Formula: K7.0Si46
  • Refined Formula: K3.47Si23
  • Wyckoff Sequence: 223,kidca
  • Z Formula Units: 2
  • Density: ρ = 2.39 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1623504

  • 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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