Inorganic Solid Phases

(☐0.57Na0.43)(Li0.71Al2.17)Al6(Si5.92O18)(B2.92O9)(OH)3.83F0.10O0.07 (Na0.4Li0.7Al8.2Si6B3O27[OH]4) Crystal Structure

General Information

  • Phase Label(s): Na0.4Li0.7Al8.2Si6B3O27[OH]4
  • 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; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, 1094 reflections; F > 5σ(F), R = 0.017
  • Sample Detail(s): rossmanite sample from Czech Republic, Vysocina Region, Rozna, electron microprobe analysis; 38.10 wt.% SiO2, 44.60 wt.% Al2O3, 1.43 wt.% Na2O, 1.13 wt.% Li2O, 10.88 wt.% B2O3, 3.70 wt.% H2O et al., single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.4Li0.7Al8.2Si6B3O27[OH]4
  • Alphabetic Formula: Al8.2B3Li0.7Na0.4O27[OH]4Si6
  • Published Formula: (☐0.57Na0.43)(Li0.71Al2.17)Al6(Si5.92O18)(B2.92O9)(OH)3.83F0.10O0.07
  • Refined Formula: Al8.16B3H4Li0.84Na0.43O31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.06 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1617553

  • 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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