Inorganic Solid Phases

Mg(Ca,Mn)(Mg,Fe,Mn)2(PO4)2(OH,F)2 (CaMg2.2Mn0.3Fe0.5[PO4]2[OH]F) Crystal Structure

General Information

  • Phase Label(s): CaMg2.2Mn0.3Fe0.5[PO4]2[OH]F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): thadeuite
  • Pearson Symbol: oS64
  • Space Group: 20
  • Phase Prototype: CaMg(Mg0.6Mn0.15Fe0.25)2[PO4]2([OH]0.5F0.5)2
  • Measurement Detail(s): diffractometer; 30 (determination of cell parameters), automatic diffractometer; Buerger-Supper Pace-Picker (determination of structural parameters), X-rays (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement, R = 0.032
  • Sample Detail(s): thadeuite sample from Portugal, Panasqueria, powder (determination of cell parameters), single crystal, 0.30×0.34×0.38 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaMg2.2Mn0.3Fe0.5[PO4]2[OH]F
  • Alphabetic Formula: CaFFe0.5Mg2.2Mn0.3[OH][PO4]2
  • Published Formula: Mg(Ca,Mn)(Mg,Fe,Mn)2(PO4)2(OH,F)2
  • Refined Formula: Ca0.95FFe0.58HMg2.18Mn0.29O9P2
  • Wyckoff Sequence: 20,c7b2
  • Z Formula Units: 4
  • Density: ρ = 3.25 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1615976

  • 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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