Inorganic Solid Phases

Ca9Mg(PO4)6(PO3F) (Na0.04Ca8.96Mg0.96Al0.04[PO4]6[PO3F]) Crystal Structure

General Information

  • Phase Label(s): Na0.04Ca8.96Mg0.96Al0.04[PO4]6[PO3F]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): bobdownsite
  • Pearson Symbol: hR276
  • Space Group: 161
  • Phase Prototype: Na0.04Ca8.96(Mg0.96Al0.04)[PO4]6[PO3F]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS X8 APEX II (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluorophosphate, orthophosphate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 146 variables; 2774 reflections; F > 4σ(F), R = 0.0274; wR = 0.0711
  • Sample Detail(s): bobdownsite sample from U.S.A. South Dakota, Custer County, Black Hills, Tip Top mine, electron microprobe analysis; (Ca8.96Na0.04)(Mg0.96Al0.04)(P1.00O4)6(P1.02O3(F0.84[OH]0.16)), single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.04Ca8.96Mg0.96Al0.04[PO4]6[PO3F]
  • Alphabetic Formula: Al0.04Ca8.96Mg0.96Na0.04[PO3F][PO4]6
  • Published Formula: Ca9Mg(PO4)6(PO3F)
  • Refined Formula: Al0.04Ca9F0.85H0.15Mg0.96O27.15P6.97
  • Wyckoff Sequence: 161,b14a4
  • Z Formula Units: 6
  • Density: ρ = 3.05 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_1226376

  • 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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