Inorganic Solid Phases

[(Y2.013Ce0.320Nd0.300Yb0.140Dy0.111Er0.101Gd0.091Sm0.091La0.051Pr0.031)Ca1.607Mn0.110][(Si2.970P0.030)O12][F0.781O0.210(OH)0.009] (Ca1.61Y2.01Ce0.51Nd0.4Dy0.2Yb0.14Mn0.11[SiO4]3O0.22F0.78) Crystal Structure

General Information

  • Phase Label(s): Ca1.61Y2.01Ce0.51Nd0.4Dy0.2Yb0.14Mn0.11[SiO4]3O0.22F0.78
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): fluorbritholite-(Y)
  • Pearson Symbol: hP42
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur S (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F2; 42 variables; 474 reflections, R = 0.0446; wR = 0.0717
  • Sample Detail(s): fluorbritholite sample from Norway, Nordland, Hamaroy, Lagmannsvik, electron microprobe analysis; ((Y2.013Ce0.320Nd0.300Yb0.140Dy0.111Er0.101Gd0.091Sm0.091La0.051Pr0.031)Ca1.607Mn0.110)[(Si2.970P0.030)O12](F0.781O0.210[OH]0.009), single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca1.61Y2.01Ce0.51Nd0.4Dy0.2Yb0.14Mn0.11[SiO4]3O0.22F0.78
  • Alphabetic Formula: Ca1.61Ce0.51Dy0.2F0.78Mn0.11Nd0.4O0.22[SiO4]3Y2.01Yb0.14
  • Published Formula: [(Y2.013Ce0.320Nd0.300Yb0.140Dy0.111Er0.101Gd0.091Sm0.091La0.051Pr0.031)Ca1.607Mn0.110][(Si2.970P0.030)O12][F0.781O0.210(OH)0.009]
  • Refined Formula: Ca1.60FO12Si3Y3.40
  • Wyckoff Sequence: 176,ih4fa
  • Z Formula Units: 2
  • Density: ρ = 4.60 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_1226644

  • 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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