Inorganic Solid Phases

Ca18.13(Mg1.20Fe2+0.64Fe3+0.13Mn0.18)(PO4)12.62[PO3(OH)]1.38 (H0.69Ca9.055Mg0.6Mn0.09Fe0.38[PO4]7) Crystal Structure

General Information

  • Phase Label(s): H0.69Ca9.055Mg0.6Mn0.09Fe0.38[PO4]7
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): whitlockite
  • Pearson Symbol: hR306
  • Space Group: 161
  • Phase Prototype: H0.8Ca9.1(Mg0.6Fe0.4)[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; 149 variables, R = 0.0183; wR = 0.0506
  • Sample Detail(s): whitlockite sample from U.S.A. New Hampshire, Grafton County, North Groton, Palermo mine, electron microprobe analysis; Ca18.13(Mg1.20Fe2+0.64Fe3+0.13Mn0.18)[PO4]12.62(PO3[OH])1.38, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.69Ca9.055Mg0.6Mn0.09Fe0.38[PO4]7
  • Alphabetic Formula: Ca9.055Fe0.38H0.69Mg0.6Mn0.09[PO4]7
  • Published Formula: Ca18.13(Mg1.20Fe2+0.64Fe3+0.13Mn0.18)(PO4)12.62[PO3(OH)]1.38
  • Refined Formula: Ca9.18Fe0.43Mg0.57O28P7
  • Wyckoff Sequence: 161,b15a6
  • Z Formula Units: 6
  • Density: ρ = 3.09 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_1221570

  • 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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