Inorganic Solid Phases

Ca18.44(Mg1.37Fe0.23Al0.09)(PO4,PO3OH)13.98 (H0.825Ca9.22Mg0.685Fe0.115Al0.045[PO4]7) Crystal Structure

General Information

  • Phase Label(s): H0.825Ca9.22Mg0.685Fe0.115Al0.045[PO4]7
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): whitlockite
  • Pearson Symbol: hR288
  • Space Group: 161
  • Phase Prototype: H0.825Ca9.22Mg0.685Fe0.115Al0.045[PO4]7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 150 variables, R = 0.0179; wR = 0.0495
  • Sample Detail(s): whitlockite sample from synthetic, sample prepared from hydroxylapatite, electron microprobe analysis; Ca18.44(Mg1.37Fe0.23Al0.09)[PO4,PO3OH]13.98, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.825Ca9.22Mg0.685Fe0.115Al0.045[PO4]7
  • Alphabetic Formula: Al0.045Ca9.22Fe0.115H0.825Mg0.685[PO4]7
  • Published Formula: Ca18.44(Mg1.37Fe0.23Al0.09)(PO4,PO3OH)13.98
  • Refined Formula: Ca9.06Fe0.08Mg0.92O28P7
  • Wyckoff Sequence: 161,b14a6
  • Z Formula Units: 6
  • Density: ρ = 3.06 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_1221572

  • 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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