Inorganic Solid Phases

(☐0.53Na0.46Ca0.01)(Al2.37Li0.33Mn0.25Fe0.04Ti0.01)Al6(Si5.47Al0.28B0.25)O18(BO3)3[(OH)2.85O0.15][O0.86(OH)0.10F0.04] (Na0.48Li0.32Mn0.28Fe0.04Al8.6Si5.51B0.24[BO3]3O19[OH]3) Crystal Structure

General Information

  • Phase Label(s): Na0.48Li0.32Mn0.28Fe0.04Al8.6Si5.51B0.24[BO3]3O19[OH]3
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): rossmanite
  • 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 SMART APEX (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, borate, silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 93 variables; 1340 reflections; I > 4σ(I), R = 0.0165
  • Sample Detail(s): oxy-rossmanite sample from Austria, Lower Austria, Bohemian massif, Eibenstein an der Thaya, sample prepared from oxy-rossmanite, electron microprobe analysis, secondary ion mass spectrometry; (☐0.53Na0.46Ca0.01)(Al2.37Li0.33Mn0.25Fe0.04Ti0.01)Al6(Si5.47Al0.28B0.25)O18[BO3]3[[OH]2.85O0.15][O0.86[OH]0.10F0.04], single crystal (determination of cell parameters), single crystal, 0.100 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.48Li0.33Mn0.25Fe0.04Al8.66Si5.47B0.25[BO3]3O19[OH]3
  • Alphabetic Formula: Al8.66B0.25[BO3]3Fe0.04Li0.33Mn0.25Na0.48O19[OH]3Si5.47
  • Published Formula: (☐0.53Na0.46Ca0.01)(Al2.37Li0.33Mn0.25Fe0.04Ti0.01)Al6(Si5.47Al0.28B0.25)O18(BO3)3[(OH)2.85O0.15][O0.86(OH)0.10F0.04]
  • Refined Formula: Al8.37B3.32Fe0.06H3Li0.33Mn0.24Na0.48O31Si5.68
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.09 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_1601162

  • 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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