Inorganic Solid Phases

(Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4·12H2O (Sr0.06Ca3.94MgFe2.93Al1.07[PO4]6[OH]4[H2O]12) Crystal Structure

General Information

  • Phase Label(s): Sr0.06Ca3.94MgFe2.93Al1.07[PO4]6[OH]4[H2O]12
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): calcioferrite
  • Pearson Symbol: mS120
  • Space Group: 15
  • Phase Prototype: Ca4MgAl4[PO4]6[OH]4[H2O]12
  • Measurement Detail(s): automatic diffractometer; 2019 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 160 variables; 1712 reflections; F2 > 2σ(F2), R = 0.0385; wR = 0.0853
  • Sample Detail(s): calcioferrite sample from Australia, Angaston, Moculta, electron microprobe analysis; 17.40(41) wt.% CaO, 0.57(21) wt.% SrO, 3.24(16) wt.% MgO, 18.51(1.44) wt.% Fe2O3, 4.29(86) wt.% Al2O3, 34.97(86) wt.% P2O5, 21.02 wt.% H2O, single crystal (determination of cell parameters), single crystal, 0.05×0.08×0.09 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Sr0.06Ca3.94MgFe2.93Al1.07[PO4]6[OH]4[H2O]12
  • Alphabetic Formula: Al1.07Ca3.94Fe2.93[H2O]12Mg[OH]4[PO4]6Sr0.06
  • Published Formula: (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4·12H2O
  • Refined Formula: Al1.07Ca3.94Fe2.93H28Mg1.01O40P6Sr0.06
  • Wyckoff Sequence: 15,f12e5c
  • Z Formula Units: 2
  • Density: ρ = 2.63 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_1141659

  • 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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