Inorganic Solid Phases

Ca2(Y1.53REE0.47)[(Si3.87Al0.13)O12]CO3H2O (H0.13Ca2Y1.53Dy0.47Al0.13Si3.87[CO3]O12[H2O]) Crystal Structure

General Information

  • Phase Label(s): H0.13Ca2Y1.53Dy0.47Al0.13Si3.87[CO3]O12[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kainosite-(Y)
  • Pearson Symbol: oP100
  • Space Group: 62
  • Phase Prototype: Ca2Y2Si4[CO3]O12[H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, silicate, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1580 reflections; I > 3σ(I), R = 0.022; wR = 0.030
  • Sample Detail(s): cenosite sample from Italy, Alps, Piedmont, Baveno, chemical analysis; Ca2(Y1.53Yb0.08Dy0.10Er0.09Gd0.07La0.01Ce0.02Nd0.01Sm0.01(Pr+Eu)0.01Tb0.02Ho0.01Tm0.01Lu0.01Fe0.02)[(Si3.87Al0.13)O12]CO3H2O, single crystal (determination of cell parameters), single crystal, 0.24×0.27×0.55 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.13Ca2Y1.53Dy0.47Al0.13Si3.87[CO3]O12[H2O]
  • Alphabetic Formula: Al0.13[CO3]Ca2Dy0.47H0.13[H2O]O12Si3.87Y1.53
  • Published Formula: Ca2(Y1.53REE0.47)[(Si3.87Al0.13)O12]CO3H2O
  • Refined Formula: Al0.12CCa2Dy0.47H2O16Si3.88Y1.53
  • Wyckoff Sequence: 62,d10c5
  • Z Formula Units: 4
  • Density: ρ = 3.56 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_1624802

  • 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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