Inorganic Solid Phases

Si31.3P14.7Te7.35 (Si33P13Te6.88) Crystal Structure

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General Information

  • Phase Label(s): Si33P13Te6.88
  • Structure Class(es): clathrate
  • Classification by Properties: thermoelectric
  • Mineral Name(s): –
  • Pearson Symbol: cP54
  • Space Group: 200
  • Phase Prototype: Si12(Si0.74P0.26)26P8Te7.35
  • Measurement Detail(s): automatic diffractometer; 44 (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS SPIDER (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154056 nm (determination of cell parameters), X-rays, Ag Kα; λ = 0.05608 nm (determination of structural parameters), T = 295 K (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): telluride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, least-squares refinement; 34 variables; 2896 reflections; I > 2σ(I), R = 0.016; wR = 0.037
  • Sample Detail(s): sample prepared from Si, P red, Te, powder (determination of cell parameters), single crystal, 0.090×0.100×0.105 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Si31.3P14.7Te7.35
  • Alphabetic Formula: P14.7Si31.3Te7.35
  • Published Formula: Si31.3P14.7Te7.35
  • Refined Formula: P14.70Si31.30Te7.35
  • Wyckoff Sequence: 200,kji2gfba
  • Z Formula Units: 1
  • Density: ρ = 3.81 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

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_1920019

  • 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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