Inorganic Solid Phases

(NH4)0.7K3.3[Ti2PO4F9] (K3[NH4]Ti2[PO4]F9) Crystal Structure

General Information

  • Phase Label(s): K3[NH4]Ti2[PO4]F9
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP40
  • Space Group: 11
  • Phase Prototype: K2(K0.65[NH4]0.35)2Ti2[PO4]F9
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC6S (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; composition dependence studied, full-matrix least-squares refinement on F2; 103 variables; 1163 reflections; I > 2σ(I), R = 0.047; wR = 0.124
  • Sample Detail(s): sample prepared from K2TiF6, H3PO4, H2N(CH2)2NH2, N2H4[H2O], chemical analysis; 1.97 wt.% N, 1.02 wt.% H, single crystal (determination of cell parameters), single crystal, 0.2×0.3×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K3.3[NH4]0.7Ti2[PO4]F9
  • Alphabetic Formula: F9K3.3[NH4]0.7[PO4]Ti2
  • Published Formula: (NH4)0.7K3.3[Ti2PO4F9]
  • Refined Formula: F9H2.80K3.30N0.70O4PTi2
  • Wyckoff Sequence: 11,f6e7c
  • Z Formula Units: 2
  • Density: ρ = 2.62 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_1923302

  • 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

    Citation copied