Inorganic Solid Phases

K0.77[NH4]0.23H2PO4 (H2K0.5[NH4]0.5[PO4] lt, T = 91.8 K) Crystal Structure

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General Information

  • Phase Label(s): H2K0.5[NH4]0.5[PO4] lt
  • Structure Class(es): –
  • Classification by Properties: antiferroelectric AFE, non-linear optics NLO, nonmetal, piezoelectric
  • Mineral Name(s): –
  • Pearson Symbol: tI24
  • Space Group: 122
  • Phase Prototype: H2K[PO4]
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 91.8 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, block-diagonal least-squares refinement; 170 reflections, R = 0.023
  • Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2K0.77[NH4]0.23[PO4]
  • Alphabetic Formula: H2K0.77[NH4]0.23[PO4]
  • Published Formula: K0.77[NH4]0.23H2PO4
  • Refined Formula: H0.92K0.77N0.23O4P
  • Wyckoff Sequence: 122,eba
  • Z Formula Units: 4
  • Density: ρ = 2.24 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

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_1622019

  • 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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