Inorganic Solid Phases

Ca2.98Si0.98Al0.04O5 rhombohedral phase (Ca2.98Al0.04Si0.98O5 ht, T = 1473(50) K) Crystal Structure

General Information

  • Phase Label(s): Ca2.98Al0.04Si0.98O5 ht
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR189
  • Space Group: 160
  • Phase Prototype: Ca3[SiO4]O
  • Measurement Detail(s): 15 (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters), T = 1473(50) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 159 reflections; I > 3σ(I), R = 0.102
  • Sample Detail(s): sample prepared from Al2O2, electron microprobe analysis; main impurities Al, nominal composition Ca2.98Al0.04Si0.98O5, single crystal, 0.45×0.4×0.3 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2.98Al0.04Si0.98O5
  • Alphabetic Formula: Al0.04Ca2.98O5Si0.98
  • Published Formula: Ca2.98Si0.98Al0.04O5 rhombohedral phase
  • Refined Formula: Ca3O4.98Si
  • Wyckoff Sequence: 160,c4b11a6
  • Z Formula Units: 9
  • 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

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2041442

  • 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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