Inorganic Solid Phases

(Na0.9Ca0.1)(Fe2+1.8Al0.5Mn2+0.3Fe3+0.3)(Al4.8Fe3+0.7Fe2+0.4Ti4+0.1)(Si5.9Al0.1)O18(BO3)3(OH)3[O0.5F0.3(OH)0.2] (Na0.9Ca0.1Mn0.3Fe3.3Al5.3Si6[BO3]3O18.5[OH]3.2F0.3) Crystal Structure

General Information

  • Phase Label(s): Na0.9Ca0.1Mn0.3Fe3.3Al5.3Si6[BO3]3O18.5[OH]3.2F0.3
  • 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; Nonius KAPPA (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): positions of non-H and part of H atoms determined; absolute structure determined, least-squares refinement; 96 variables; 2055 reflections; F > 4σ(F), R = 0.0163; wR = 0.0406
  • Sample Detail(s): tourmaline group sample from Austria, Lower Austria, Blocherleitengraben, single crystal (determination of cell parameters), single crystal, 0.08×0.10×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.9Ca0.1Mn0.3Fe3.3Al5.3Si6[BO3]3O18.5[OH]3.2F0.3
  • Alphabetic Formula: Al5.3[BO3]3Ca0.1F0.3Fe3.3Mn0.3Na0.9O18.5[OH]3.2Si6
  • Published Formula: (Na0.9Ca0.1)(Fe2+1.8Al0.5Mn2+0.3Fe3+0.3)(Al4.8Fe3+0.7Fe2+0.4Ti4+0.1)(Si5.9Al0.1)O18(BO3)3(OH)3[O0.5F0.3(OH)0.2]
  • Refined Formula: Al5.45B3Ca0.06F0.30Fe3.55H3.20Na0.94O30.70Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.30 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_1229267

  • 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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