Inorganic Solid Phases

(NH4)0.5Fe2+0.5Fe3+0.5(H2O)2BP2O8·0.5H2O ([NH4]0.5FeB[PO4]2[H2O]2.5) Crystal Structure

General Information

  • Phase Label(s): [NH4]0.5FeB[PO4]2[H2O]2.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP96
  • Space Group: 178
  • Phase Prototype: LiCoB[PO4]2[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, borate, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; I > 2σ(I), R = 0.0206; wR = 0.0569
  • Sample Detail(s): sample prepared from FeCl2[H2O]4, H3BO3, H3PO4, NH2CSNH2, chemical analysis; 2.69 wt.% N, 2.31 wt.% H, single crystal (determination of cell parameters), single crystal, 0.15×0.15×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]0.5FeBP2O8[H2O]2.5
  • Alphabetic Formula: BFe[H2O]2.5[NH4]0.5O8P2
  • Published Formula: (NH4)0.5Fe2+0.5Fe3+0.5(H2O)2BP2O8·0.5H2O
  • Refined Formula: BFeH7N0.50O10.50P2
  • Wyckoff Sequence: 178,c6b4
  • Z Formula Units: 6
  • Density: ρ = 2.55 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1220393

  • 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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