Inorganic Solid Phases

(Na,☐,Ca)12Ca4(Si,S,B)14B2O38(OH,Cl)2F2·4H2O (Na9Ca4.7Si13B2.4[SO4]0.4Cl0.5O36.4[OH]1.66F1.84[H2O]4) Crystal Structure

General Information

  • Phase Label(s): Na9Ca4.7Si13B2.4[SO4]0.4Cl0.5O36.4[OH]1.66F1.84[H2O]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): whitlockite
  • Pearson Symbol: aP79
  • Space Group: 2
  • Phase Prototype: Na9Ca4.7Si13B2.4S0.4Cl0.5O38[OH]1.66F1.84[H2O]4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, borate, silicate, chloride, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 4241 reflections; F > 4σ(F), R = 0.0630; wR = 0.1382
  • Sample Detail(s): martinite sample from Canada, Quebec, Rouville County, Mt. Saint-Hilaire, Poudrette quarry, electron microprobe analysis; (Na9.191.99Ca0.82)(Ca3.97Mn0.02Mg0.01)(Si13.08S0.46B0.45Ti0.01)B2O38([OH]1.50Cl0.50)(F1.84[OH]0.16)[H2O]4, single crystal (determination of cell parameters), single crystal, 0.04×0.12×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na9Ca4.7Si13B2.4[SO4]0.4Cl0.5O36.4[OH]1.66F1.84[H2O]4
  • Alphabetic Formula: B2.4Ca4.7Cl0.5F1.84[H2O]4Na9O36.4[OH]1.66[SO4]0.4Si13
  • Published Formula: (Na,☐,Ca)12Ca4(Si,S,B)14B2O38(OH,Cl)2F2·4H2O
  • Refined Formula: B2.84Ca4.58F2H10Na9.34O44Si13.16
  • Wyckoff Sequence: 2,i39a
  • Z Formula Units: 1
  • Density: ρ = 2.50 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1217273

  • 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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