Inorganic Solid Phases

schorl (specimen 2,672) (K0.01Na0.8Mg2.2Ti0.03Fe0.6Al6Si6[BO3]3O20[OH]2) Crystal Structure

General Information

  • Phase Label(s): K0.01Na0.8Mg2.2Ti0.03Fe0.6Al6Si6[BO3]3O20[OH]2
  • 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; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement, R = 0.0143; wR = 0.0177
  • Sample Detail(s): schorl sample from Canada, Ontario, Bancroft, Silver Crater mine, electron microprobe analysis; 35.6 wt.% SiO2, 9.47 wt.% B2O3, 16.26 wt.% Al2O3, 0.16 wt.% V2O3, 14.78 wt.% Fe2O3, 11.24 wt.% FeO, 0.10 wt.% MnO, 4.66 wt.% MgO, 0.04 wt.% CaO, 2.71 wt.% Na2O, 0.19 wt.% K2O, 0.005 wt.% Li2O, 2.94 wt.% H2O, single crystal (determination of cell parameters), single crystal, 0.2 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.04Na0.96Mg1.29Ti0.4Fe3.80Al3.51Si6[BO3]3O18.37[OH]3.63
  • Alphabetic Formula: Al3.51[BO3]3Fe3.80K0.04Mg1.29Na0.96O18.37[OH]3.63Si6Ti0.4
  • Published Formula: schorl (specimen 2,672)
  • Refined Formula: Al3.51B3Fe3.80H3.63K0.04Mg1.29Na0.96O31Si6Ti0.40
  • 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1012329

  • 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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