Inorganic Solid Phases

Ca2Mn2Fe2Mn2(PO4)6(H2O)2 (Na0.2Ca1.05Mg0.45Zn0.05Mn1.95Fe1.05Al0.1[PO4]3[H2O]) Crystal Structure

General Information

  • Phase Label(s): Na0.2Ca1.05Mg0.45Zn0.05Mn1.95Fe1.05Al0.1[PO4]3[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): bederite
  • Pearson Symbol: oP184
  • Space Group: 61
  • Phase Prototype: CaMn2Fe[PO4]3[H2O]
  • Measurement Detail(s): automatic diffractometer; 41 (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, hydrate
  • Interpretation Detail(s): complete structure determined, 2530 reflections; F > 5σ(F), R = 0.028; wR = 0.027
  • Sample Detail(s): bederite sample from Argentina, Salta, Nevados de Palermo, El Penon, electron microprobe analysis; 2.25 wt.% FeO, 12.00 wt.% Fe2O3, 10.91 wt.% CaO, 3.45 wt.% MgO, 20.59 wt.% MnO, 41.76 wt.% P2O5 et al., single crystal (determination of cell parameters), single crystal, 0.18×0.27×0.27 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.2Ca1.05Mg0.45Zn0.05Mn1.95Fe1.05Al0.1[PO4]3[H2O]
  • Alphabetic Formula: Al0.1Ca1.05Fe1.05[H2O]Mg0.45Mn1.95Na0.2[PO4]3Zn0.05
  • Published Formula: Ca2Mn2Fe2Mn2(PO4)6(H2O)2
  • Refined Formula: Al0.09Ca1.05Fe0.94H2Mg0.44Mn1.50Na0.21O13P3Zn0.03
  • Wyckoff Sequence: 61,c23
  • Z Formula Units: 8
  • Density: ρ = 3.75 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1617609

  • 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

    Citation copied