Inorganic Solid Phases

Ca10−xNdx(PO4)6−x(SiO4)x(OH)2, x= 1.0 (Ca4.5Nd0.5[SiO4]0.5[PO4]2.5[OH], T = 300 K) Crystal Structure

General Information

  • Phase Label(s): Ca4.5Nd0.5[SiO4]0.5[PO4]2.5[OH]
  • 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; France, Saclay, Laboratoire Léon Brillouin LLB, ORPHEE reactor, 3T2 (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), neutrons; λ = 0.12252 nm (determination of structural parameters), T = 300 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, orthosilicate
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, wRP = 0.0698; RB = 0.0268
  • Sample Detail(s): britholite sample from synthetic, sample prepared from CaCO3, Ca2P2O7, SiO2, Nd2O3, X-ray fluorescence spectroscopy; 36.2 wt.% Ca, 16.2 wt.% P, 6.9 wt.% Nd, 1.3 wt.% Si; trace amounts of Ca3[PO4]2 and Ca5[PO4]2SiO4, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca4.5Nd0.5[SiO4]0.5[PO4]2.5[OH]
  • Alphabetic Formula: Ca4.5Nd0.5[OH][PO4]2.5[SiO4]0.5
  • Published Formula: Ca10−xNdx(PO4)6−x(SiO4)x(OH)2, x= 1.0
  • Refined Formula: Ca4.47H0.22Nd0.53O12.90P2.65Si0.35
  • Wyckoff Sequence: 176,ih4fe
  • Z Formula Units: 2
  • Density: ρ = 3.47 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1321628

  • 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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