Inorganic Solid Phases

Ca0.8Y1.2Si4N6.8C0.2 (Ca0.8Y1.2Si4C0.2N6.8, T = 150(2) K) Crystal Structure

General Information

  • Phase Label(s): Ca0.8Y1.2Si4C0.2N6.8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP38
  • Space Group: 186
  • Phase Prototype: (Ca0.8Y0.2)YSi4(C0.2N0.8)N6
  • Measurement Detail(s): Guinier-Hägg film (determination of cell parameters), automatic diffractometer; United Kingdom, Cheshire, Daresbury Synchrotron Radiation Source (determination of structural parameters), X-rays, Cu Kα1 (determination of cell parameters), X-rays, synchrotron; λ = 0.06929 nm (determination of structural parameters), T = 150(2) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbide, nitride
  • Interpretation Detail(s): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 34 variables; 355 reflections; F2 > 2σ(F2), R = 0.0381; wR = 0.0990
  • Sample Detail(s): sample prepared from Y, Si3N4, Ca, powder (determination of cell parameters), twinned crystal, 0.02×0.02×0.04 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.8Y1.2Si4C0.2N6.8
  • Alphabetic Formula: C0.2Ca0.8N6.8Si4Y1.2
  • Published Formula: Ca0.8Y1.2Si4N6.8C0.2
  • Refined Formula: C0.20Ca0.80N6.80Si4Y1.20
  • Wyckoff Sequence: 186,dc3b2a2
  • Z Formula Units: 2
  • Density: ρ = 3.81 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1908324

  • 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