Inorganic Solid Phases

(Ca9.02Nd0.98)[(PO4)5.1(SiO4)0.9]F1.53O0.27 (Ca9.02Nd0.98[SiO4]0.9[PO4]5.1O0.27F1.53) Crystal Structure

General Information

  • Phase Label(s): Ca9.02Nd0.98[SiO4]0.9[PO4]5.1O0.27F1.53
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP46
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]0.92F0.08
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, orthosilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F2; 42 variables; 1090 reflections; I > 2σ(I), R = 0.035; wR = 0.093
  • Sample Detail(s): sample prepared from CaF2, P2O5, CaCO3, Nd2O3, SiO2, electron microprobe analysis; Ca21.95F3.59Nd2.17O57.93P12.21Si2.15, single crystal (determination of cell parameters), single crystal, 0.14×0.27×0.42 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca4.51Nd0.49[SiO4]0.45[PO4]2.55O0.14F0.77
  • Alphabetic Formula: Ca4.51F0.77Nd0.49O0.14[PO4]2.55[SiO4]0.45
  • Published Formula: (Ca9.02Nd0.98)[(PO4)5.1(SiO4)0.9]F1.53O0.27
  • Refined Formula: Ca4.50F0.77Nd0.50O12.14P2.55Si0.45
  • Wyckoff Sequence: 176,ih4fea
  • Z Formula Units: 2
  • Density: ρ = 3.48 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1413458

  • 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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