Inorganic Solid Phases

NH4Fe'''[BP2O8(OH)] (2) ([NH4]FeB[PO4]2[OH]) Crystal Structure

General Information

  • Phase Label(s): [NH4]FeB[PO4]2[OH]
  • Structure Class(es):
  • Classification by Properties: antiferromagnet AFM
  • Mineral Name(s):
  • Pearson Symbol: mP56
  • Space Group: 14
  • Phase Prototype: RbFeB[PO4]2[OH]
  • 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): hydroxide, orthophosphate, borate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 138 variables; 1761 reflections; I > 2σ(I), R = 0.041; wR = 0.060
  • Sample Detail(s): sample prepared from FeCl2[H2O]4, [NH4]2HPO4, H3BO3, H2O, H3PO4, chemical analysis; 19.72(8) wt.% Fe, 3.53(5) wt.% B, 21.33(38) wt.% P, 4.55(21) wt.% N, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]FeB[PO4]2[OH]
  • Alphabetic Formula: BFe[NH4][OH][PO4]2
  • Published Formula: NH4Fe'''[BP2O8(OH)] (2)
  • Refined Formula: BFeH5NO9P2
  • Wyckoff Sequence: 14,e14
  • Z Formula Units: 4
  • 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_1520152

  • 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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