Inorganic Solid Phases

Ba3−xKxHx(PO4)2, x= 0.48(2) (H0.55K0.55Ba2.45[PO4]2) Crystal Structure

General Information

  • Phase Label(s): H0.55K0.55Ba2.45[PO4]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR39
  • Space Group: 166
  • Phase Prototype: Ba3[PO4]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips X'Pert PRO MPD PW3040 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined; composition dependence studied, Rietveld refinement, RB = 0.0721
  • Sample Detail(s): sample prepared from Ba(CH3COO)2, NH4H2PO4, KH2PO4, KOH, energy-dispersive X-ray analysis, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.48K0.48Ba2.52[PO4]2
  • Alphabetic Formula: Ba2.52H0.48K0.48[PO4]2
  • Published Formula: Ba3−xKxHx(PO4)2, x= 0.48(2)
  • Refined Formula: Ba2.49K0.51O8P2
  • Wyckoff Sequence: 166,hc3a
  • Z Formula Units: 3
  • Density: ρ = 4.79 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1630438

  • 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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