Inorganic Solid Phases

Si5.95Al0.05B3.00Al5.78Fe1.17Mn0.01Mg1.92Ti0.12Na0.66Ca0.20O27(OH)3.88F0.12 (Na0.4Ca0.6Mg2.4Ti0.3Fe2.1Al4.2Si6[BO3]3O18[OH]4) Crystal Structure

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]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; λ = 0.071073 nm (determination of cell and structural parameters), T = 298(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): complete structure determined; absolute structure determined, least-squares refinement; 95 variables; 1745 reflections; F > 4σ(F), R = 0.023; wR = 0.051
  • Sample Detail(s): tourmaline group sample from Greece, Aegean Sea, Despotiko Island, electron microprobe analysis; (Si5.95Al0.05)B3.00(Al5.78Fe2+1.17Mn2+0.01Mg1.92Ti4+0.12)Na0.66Ca0.200.14O27[OH]3.88F0.12, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.65Ca0.2Mg1.91Ti0.12Fe1.18Al5.83Si5.95[BO3]3O18[OH]4
  • Alphabetic Formula: Al5.83[BO3]3Ca0.2Fe1.18Mg1.91Na0.65O18[OH]4Si5.95Ti0.12
  • Published Formula: Si5.95Al0.05B3.00Al5.78Fe1.17Mn0.01Mg1.92Ti0.12Na0.66Ca0.20O27(OH)3.88F0.12
  • Refined Formula: Al6B3F0.30Fe1.04H3.70Mg1.96NaO30.70Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.12 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_1226468

  • 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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