Inorganic Solid Phases

(NH4)0.4Fe(II)0.55Fe(III)0.5(H2O)2[BP2O8]·0.6H2O ([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; STOE IPDS (determination of structural parameters), X-rays, Ag Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, borate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 126 variables; 2348 reflections; I > 2σ(I), R = 0.026; wR = 0.062
  • Sample Detail(s): sample prepared from FeCl2[H2O]4, [NH4]2HPO4, H3BO3, H2O, H3PO4, chemical analysis; 19.86(20) wt.% Fe, 3.430(4) wt.% B, 19.99(6) wt.% P, 2.82(16) wt.% N, twinned crystal (determination of cell parameters), twinned crystal, 0.2×0.2×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]0.4Fe1.05B[PO4]2[H2O]2.6
  • Alphabetic Formula: BFe1.05[H2O]2.6[NH4]0.4[PO4]2
  • Published Formula: (NH4)0.4Fe(II)0.55Fe(III)0.5(H2O)2[BP2O8]·0.6H2O
  • Refined Formula: BFe1.05H6.80N0.40O10.60P2
  • Wyckoff Sequence: 169,a17
  • 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]

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_1520151

  • 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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