Inorganic Solid Phases

Th-doped Ca5(PO4)3Cl (Ca4.9Th0.1[SiO4]0.2[PO4]2.8Cl) Crystal Structure

General Information

  • Phase Label(s): Ca4.9Th0.1[SiO4]0.2[PO4]2.8Cl
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • 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, chloride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, least-squares refinement on F2; 43 variables; 488 reflections, R = 0.0256; wR = 0.0664
  • Sample Detail(s): sample prepared from Ca5[PO4]3OH, CaCl2, ThO2, SiO2, electron microprobe analysis; P5.38Si0.60Th0.19Ca10.10Sr0.01Na0.01O24.30F0.03Cl1.67[OH]0.30, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca4.9Th0.1[SiO4]0.2[PO4]2.8Cl
  • Alphabetic Formula: Ca4.9Cl[PO4]2.8[SiO4]0.2Th0.1
  • Published Formula: Th-doped Ca5(PO4)3Cl
  • Refined Formula: Ca4.89ClO12P3Th0.11
  • Wyckoff Sequence: 176,ih4fe
  • Z Formula Units: 2
  • Density: ρ = 3.29 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_1223682

  • 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