Inorganic Solid Phases

Th-doped Ca5(PO4)3F (Ca4.96Th0.04[SiO4]0.08[PO4]2.92F) Crystal Structure

General Information

  • Phase Label(s): Ca4.96Th0.04[SiO4]0.08[PO4]2.92F
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP42
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, orthosilicate, fluoride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, least-squares refinement on F2; 42 variables; 477 reflections, R = 0.0168; wR = 0.0450
  • Sample Detail(s): sample prepared from Ca5[PO4]3F, CaF2, ThO2, SiO2, electron microprobe analysis; P6.04Si0.10Th0.07Ca9.91Na0.01O24.70F1.30[OH]0.70, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca4.96Th0.04[SiO4]0.08[PO4]2.92F
  • Alphabetic Formula: Ca4.96F[PO4]2.92[SiO4]0.08Th0.04
  • Published Formula: Th-doped Ca5(PO4)3F
  • Refined Formula: Ca4.96FO12P3Th0.04
  • Wyckoff Sequence: 176,ih4fa
  • Z Formula Units: 2
  • Density: ρ = 3.24 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_1223681

  • 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