Inorganic Solid Phases

CaBe3(PO4)2(OH)2·4H2O (CaBe3[PO4]2[OH]2[H2O]4) Crystal Structure

General Information

  • Phase Label(s): CaBe3[PO4]2[OH]2[H2O]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): weinebeneite
  • Pearson Symbol: mS84
  • Space Group: 9
  • Phase Prototype: CaBe3[PO4]2[OH]2[H2O]4
  • Measurement Detail(s): automatic diffractometer; 33 (determination of cell parameters), automatic diffractometer; STOE 4-circle (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, 158 variables; 1341 reflections; F > 5σ(F), R = 0.043; wR = 0.044
  • Sample Detail(s): weinebeneite sample from Austria, Styria, Koralpe, electron microprobe analysis; 21.1 wt.% BeO, 15.5 wt.% CaO, 39.2 wt.% P2O5, 25.5 wt.% H2O, powder (determination of cell parameters), single crystal, 0.08×0.13×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaBe3[PO4]2[OH]2[H2O]4
  • Alphabetic Formula: Be3Ca[H2O]4[OH]2[PO4]2
  • Published Formula: CaBe3(PO4)2(OH)2·4H2O
  • Refined Formula: Be3CaH10O14P2
  • Wyckoff Sequence: 9,a21
  • Z Formula Units: 4
  • Density: ρ = 2.18 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
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_1618067

  • 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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