Inorganic Solid Phases

(Al2/31/3)Ca(Mg0.7Fe2+0.3)2Be2(PO4)3(OH)3·2H2O; roscherite (CaMg1.4Be2Fe0.6Al0.67[PO4]3[OH]3[H2O]2) Crystal Structure

General Information

  • Phase Label(s): CaMg1.4Be2Fe0.6Al0.67[PO4]3[OH]3[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): roscherite
  • Pearson Symbol: mS104
  • Space Group: 15
  • Phase Prototype: Ca(Mg0.05Zn0.18Fe0.59Al0.07Mn0.12)2Be2Mn0.34[PO4]3[OH]2[H2O]3
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2129 reflections; I > 3σ(I), R = 0.073
  • Sample Detail(s): roscherite sample from Brazil, Minas Gerais, Taquaral, Lavra da Ilha, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaMg1.4Be2Fe0.6Al0.67[PO4]3[OH]3[H2O]2
  • Alphabetic Formula: Al0.67Be2CaFe0.6[H2O]2Mg1.4[OH]3[PO4]3
  • Published Formula: (Al2/31/3)Ca(Mg0.7Fe2+0.3)2Be2(PO4)3(OH)3·2H2O; roscherite
  • Refined Formula: Al0.67Be2CaFe0.60H7Mg1.40O17P3
  • Wyckoff Sequence: 15,f11e3a
  • Z Formula Units: 4
  • Density: ρ = 2.77 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
B [nm2]
Type
Computed
Beq [nm2]

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_1924533

  • 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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