Inorganic Solid Phases

(Na0.650.32Ca0.02K0.01)(Fe2+1.65Al1.15Fe3+0.06Mn2+0.05Zn0.05Ti4+0.04)(Al5.52Fe2+0.30Mg0.18)[Si5.87Al0.16O18](BO3)3(OH)3[(OH)0.34F0.28O0.38] (Na0.69Mg0.18Fe2.15Al6.8Si5.87[BO3]3O18.38[OH]3.34F0.28) Crystal Structure

General Information

  • Phase Label(s): Na0.69Mg0.18Fe2.15Al6.8Si5.87[BO3]3O18.38[OH]3.34F0.28
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): schorl
  • 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 KAPPA APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (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, full-matrix least-squares refinement on F2; 94 variables; 1558 reflections; I > 2σ(I), R = 0.0159; wR = 0.0392
  • Sample Detail(s): schorl sample from Brazil, Minas Gerais, Cruzeiro, electron microprobe analysis, spectroscopy; (Na0.650.32Ca0.02K0.01)(Fe2+1.65Al1.15Fe3+0.06Mn2+0.05Zn0.05Ti4+0.04)(Al5.52Fe2+0.30Mg0.18)[Si5.87Al0.16O18](BO3)3(OH)3[(OH)0.34F0.28O0.38], single crystal (determination of cell parameters), single crystal, 0.20×0.20×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.69Mg0.18Fe2.15Al6.8Si5.87[BO3]3O18.38[OH]3.34F0.28
  • Alphabetic Formula: Al6.8[BO3]3F0.28Fe2.15[OH]3.34Mg0.18Na0.69O18.38Si5.87
  • Published Formula: (Na0.650.32Ca0.02K0.01)(Fe2+1.65Al1.15Fe3+0.06Mn2+0.05Zn0.05Ti4+0.04)(Al5.52Fe2+0.30Mg0.18)[Si5.87Al0.16O18](BO3)3(OH)3[(OH)0.34F0.28O0.38]
  • Refined Formula: Al6.89B3Ca0.02F0.28Fe1.91H3K0.01Mg0.18Mn0.05Na0.65O30.72Si5.87Ti0.04Zn0.05
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.21 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_1238959

  • 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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