Inorganic Solid Phases

(Na0.84Ca0.09K0.010.06)(Mg1.64Al0.79Fe2+0.48Mn2+0.06Ti4+0.02Ni0.02Zn0.01)(Al5.00Mg1.00)(BO3)3(Si5.98Al0.02)O18(OH)3[(OH)0.65F0.35] (Na0.55Ca0.35Mg2.43Fe1.10Al5.47Si6[BO3]3O18.37[OH]3.19F0.44) Crystal Structure

General Information

  • Phase Label(s): Na0.55Ca0.35Mg2.43Fe1.10Al5.47Si6[BO3]3O18.37[OH]3.19F0.44
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): dravite
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18[OH]3F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS KAPPA APEX II (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate, fluoride
  • Interpretation Detail(s): complete structure determined; absolute structure determined, least-squares refinement; 95 variables; 2884 reflections; F > 4σ(F), R = 0.0136; wR = 0.0345
  • Sample Detail(s): dravite sample from Italy, Alps, Valle d'Aosta, Lago di Cignana, electron microprobe analysis; (Na0.84Ca0.09K0.010.06)(Mg1.64Al0.79Fe2+0.48Mn2+0.06Ti4+0.02Ni0.02Zn0.01)(Al5.00Mg1.00)(BO3)3(Si5.98Al0.02)O18[OH]3([OH]0.65F0.35), single crystal (determination of cell parameters), single crystal, 0.15×0.20×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.9Ca0.1Mg2.65Fe0.6Al5.8Si6[BO3]3O18[OH]3.65F0.35
  • Alphabetic Formula: Al5.8[BO3]3Ca0.1F0.35Fe0.6Mg2.65Na0.9O18[OH]3.65Si6
  • Published Formula: (Na0.84Ca0.09K0.010.06)(Mg1.64Al0.79Fe2+0.48Mn2+0.06Ti4+0.02Ni0.02Zn0.01)(Al5.00Mg1.00)(BO3)3(Si5.98Al0.02)O18(OH)3[(OH)0.65F0.35]
  • Refined Formula: Al6B3F0.39Fe0.58H3Mg2.42NaO30.61Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.08 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1225610

  • 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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