Inorganic Solid Phases

(Na0.71Ca0.10K0.01☐0.18)(Al1.42Mg1.10Fe2+0.39Ti0.09)(Al4.94Mg1.06)(Si5.95Al0.05)B3O27[(OH)3.05O0.92F0.03] (Na0.4Ca0.6Mg2.4Ti0.3Fe2.1Al4.2Si6[BO3]3O18[OH]4) Crystal Structure

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General Information

  • Phase Label(s): Na0.4Ca0.6Mg2.4Ti0.3Fe2.1Al4.2Si6[BO3]3O18[OH]4
  • Structure Class(es): tourmaline family
  • Classification by Properties: –
  • Mineral Name(s): feruvite/uvite
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 93 variables; I > 4σ(I), R = 0.0143
  • Sample Detail(s): olenite sample from Austria, Lower Austria, Goslarn, electron microprobe analysis; (Na0.71Ca0.10K0.010.18)(Al1.42Mg1.10Fe2+0.39Ti0.09)(Al4.94Mg1.06)(Si5.95Al0.05)B3O27([OH]3.05O0.92F0.03), single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.72Ca0.1Mg2.2Ti0.1Fe0.4Al6.46Si6[BO3]3O18.9[OH]3.1
  • Alphabetic Formula: Al6.46[BO3]3Ca0.1Fe0.4Mg2.2Na0.72O18.9[OH]3.1Si6Ti0.1
  • Published Formula: (Na0.71Ca0.10K0.01☐0.18)(Al1.42Mg1.10Fe2+0.39Ti0.09)(Al4.94Mg1.06)(Si5.95Al0.05)B3O27[(OH)3.05O0.92F0.03]
  • Refined Formula: Al6.33B3Ca0.10Fe0.39H3Mg2.19Na0.72O31Si6Ti0.09
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.08 Mg·m−3
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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_1220546

  • 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)

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