Inorganic Solid Phases

Ca5Y4S11 (Ca0.45Y0.36S) Crystal Structure

General Information

  • Phase Label(s): Ca0.45Y0.36S
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR12
  • Space Group: 166
  • Phase Prototype: Sc0.685S
  • Measurement Detail(s): Guinier-Hägg film (determination of cell and structural parameters), X-rays, Cu Kα1; λ = 0.15406 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.079; wRP = 0.105; RB = 0.047
  • Sample Detail(s): powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca0.45Y0.36S
  • Alphabetic Formula: Ca0.45SY0.36
  • Published Formula: Ca5Y4S11
  • Refined Formula: Ca0.45SY0.36
  • Wyckoff Sequence: 166,cba
  • Z Formula Units: 6
  • Density: ρ = 3.02 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
β11 [nm2]
β22 [nm2]
β33 [nm2]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1214654

  • 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

    Citation copied