Inorganic Solid Phases

Ca8.40K0.34[(PO4)3.15(HPO4)1.30(CO3)1.55](OH)2 (H0.65K0.17Ca4.20[PO4]2.22[CO3]0.78[OH]) Crystal Structure

General Information

  • Phase Label(s): H0.65K0.17Ca4.20[PO4]2.22[CO3]0.78[OH]
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP68
  • Space Group: 176
  • Phase Prototype: H0.65K0.17Ca4.20[PO4]2.22[CO3]0.78[OH]
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; DRON-3 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters), T = 298 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, Rietveld refinement, RP = 0.048; wRP = 0.052; RB = 0.023
  • Sample Detail(s): sample prepared from CaCO3, KH2PO4, chemical analysis; 53.11 wt.% CaO, 35.63 wt.% P2O5, 7.70 wt.% CO2, 1.77 wt.% K2O, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.65K0.17Ca4.20[PO4]2.22[CO3]0.78[OH]
  • Alphabetic Formula: [CO3]0.78Ca4.20H0.65K0.17[OH][PO4]2.22
  • Published Formula: Ca8.40K0.34[(PO4)3.15(HPO4)1.30(CO3)1.55](OH)2
  • Refined Formula: C0.75Ca4.37H1.80O13.42P2.25
  • Wyckoff Sequence: 176,i3h4fe
  • Z Formula Units: 2
  • Density: ρ = 2.83 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1905770

  • 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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