Inorganic Solid Phases

Ca10.27[(SiO4)2.53(SO4)2.17(PO4)1.27][(OH)1.66F0.21Cl0.16] (Ca5.1[SiO4]1.3[PO4]0.6[SO4]1.1Cl0.1[OH]0.8F0.1) Crystal Structure

General Information

  • Phase Label(s): Ca5.1[SiO4]1.3[PO4]0.6[SO4]1.1Cl0.1[OH]0.8F0.1
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): hydroxylellestadite
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, sulfate, orthosilicate, chloride, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 42 variables; 845 reflections, R = 0.041; wR = 0.090
  • Sample Detail(s): hydroxylellestadite sample from Romania, Cioclovina Cave, chemical analysis; Ca10.27([SiO4]2.53[SO4]2.17[PO4]1.27)([OH]1.66F0.21Cl0.16), single crystal (determination of cell parameters), single crystal, 0.045×0.050×0.065 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5.1[SiO4]1.3[PO4]0.6[SO4]1.1Cl0.1[OH]0.8F0.1
  • Alphabetic Formula: Ca5.1Cl0.1F0.1[OH]0.8[PO4]0.6[SO4]1.1[SiO4]1.3
  • Published Formula: Ca10.27[(SiO4)2.53(SO4)2.17(PO4)1.27][(OH)1.66F0.21Cl0.16]
  • Refined Formula: Ca5Cl0.08F0.08H0.85O12.85P0.60S1.20Si1.20
  • Wyckoff Sequence: 176,ih4fe
  • Z Formula Units: 2
  • Density: ρ = 3.11 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_1212878

  • 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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