Inorganic Solid Phases

Ca13.40[Ca25.90(NH4)0.10][(PO4)4.95(CO3)1.05(H2O)0.30][(OH)1.65(H2O)0.45] ([NH4]0.05Ca4.65[PO4]2.48[CO3]0.53[OH]0.85[H2O]0.38) Crystal Structure

General Information

  • Phase Label(s): [NH4]0.05Ca4.65[PO4]2.48[CO3]0.53[OH]0.85[H2O]0.38
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP68
  • Space Group: 176
  • Phase Prototype: [NH4]0.05Ca4.65[PO4]2.48[CO3]0.54[OH]0.83[H2O]0.38
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, Rietveld refinement; 29 variables; 290 reflections, RP = 0.0485; wRP = 0.0523
  • Sample Detail(s): sample prepared from CaCO3, NH4H2PO4, NH4[OH], electron microprobe analysis, gas-volumetric analysis; Ca9.50[NH4]0.10[PO4]5.05[CO3]0.95[OH]2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: [NH4]0.05Ca4.65[PO4]2.48[CO3]0.53[OH]0.85[H2O]0.38
  • Alphabetic Formula: [CO3]0.53Ca4.65[H2O]0.38[NH4]0.05[OH]0.85[PO4]2.48
  • Published Formula: Ca13.40[Ca25.90(NH4)0.10][(PO4)4.95(CO3)1.05(H2O)0.30][(OH)1.65(H2O)0.45]
  • Refined Formula: C0.54Ca4.65H1.41N0.05O12.95P2.47
  • Wyckoff Sequence: 176,i2h6fe
  • Z Formula Units: 2
  • Density: ρ = 2.98 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_1002337

  • 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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