Inorganic Solid Phases

(Na0.58Ca0.03K0.010.38)(Al1.07Fe2+1.06Mn2+0.33Fe3+0.20Li0.15Zn0.09Mg0.01Ti4+0.010.08)(Al5.95Fe3+0.05)(Si5.74Al0.26)(BO3)3O18(OH)3O0.36F0.35(OH)0.29 (Na0.62Li0.15Mn0.33Fe1.41Al7.3Si5.74[BO3]3O18.36[OH]3.29F0.35) Crystal Structure

General Information

  • Phase Label(s): Na0.62Li0.15Mn0.33Fe1.41Al7.3Si5.74[BO3]3O18.36[OH]3.29F0.35
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): schorl
  • 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 APEX (determination of structural parameters), X-rays, Mo Kα (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, least-squares refinement on F2; 97 variables; 5618 reflections, R = 0.0148
  • Sample Detail(s): schorl sample from U.S.A. California, San Diego County, Himalaya mine, electron microprobe analysis, Mössbauer spectroscopy; (Na0.58Ca0.03K0.010.38)(Al1.07Fe2+1.06Mn2+0.33Fe3+0.20Li0.15Zn0.09Mg0.01Ti4+0.010.08)(Al5.95Fe3+0.05)(Si5.74Al0.26)[BO3]3O18[OH]3O0.36F0.35[OH]0.29, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.62Li0.15Mn0.33Fe1.41Al7.3Si5.74[BO3]3O18.36[OH]3.29F0.35
  • Alphabetic Formula: Al7.3[BO3]3F0.35Fe1.41Li0.15Mn0.33Na0.62O18.36[OH]3.29Si5.74
  • Published Formula: (Na0.58Ca0.03K0.010.38)(Al1.07Fe2+1.06Mn2+0.33Fe3+0.20Li0.15Zn0.09Mg0.01Ti4+0.010.08)(Al5.95Fe3+0.05)(Si5.74Al0.26)(BO3)3O18(OH)3O0.36F0.35(OH)0.29
  • Refined Formula: Al7.52B3Fe1.48H4Na0.62O31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.18 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_1225377

  • 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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