Inorganic Solid Phases

(NH4)0.16K1.84[Ti2F2(PO4)2(PO3OH)] (HK1.84[NH4]0.16Ti2[PO4]3F2) Crystal Structure

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General Information

  • Phase Label(s): HK1.84[NH4]0.16Ti2[PO4]3F2
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: mS92
  • Space Group: 15
  • Phase Prototype: HK1.84[NH4]0.16Ti2[PO4]3F2
  • 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, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 100 variables; 1881 reflections; I > 2σ(I), R = 0.0308; wR = 0.0743
  • Sample Detail(s): sample prepared from K2TiF6, H3PO4, [N2H4][H2O], chemical analysis; 0.40 wt.% N, 0.73 wt.% H, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: HK1.84[NH4]0.16Ti2[PO4]3F2
  • Alphabetic Formula: F2HK1.84[NH4]0.16[PO4]3Ti2
  • Published Formula: (NH4)0.16K1.84[Ti2F2(PO4)2(PO3OH)]
  • Refined Formula: F2H1.64K1.84N0.16O12P3Ti2
  • Wyckoff Sequence: 15,f11e
  • Z Formula Units: 4
  • Density: ρ = 2.80 Mg·m−3
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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_1125165

  • 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)

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