Inorganic Solid Phases

(Na0.93Ca0.040.03K0.01)[Al1.28Mg1.66Ti0.05(Cu,Zn)0.01](Al4.89Mg1.04Cr3+0.04V3+0.03)(Si6O18)(BO3)3(OH)3[(OH)0.44F0.22O0.34] (Na0.95Ca0.04Mg2.7Ti0.1Al6.17Si6[BO3]3O18.34[OH]3.44F0.22) Crystal Structure

General Information

  • Phase Label(s): Na0.95Ca0.04Mg2.7Ti0.1Al6.17Si6[BO3]3O18.34[OH]3.44F0.22
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): dravite
  • 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; Bruker AXS KAPPA APEX II (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): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 1727 reflections, R = 0.0120; wR = 0.0325
  • Sample Detail(s): dravite sample from Yemen, electron microprobe analysis; (Na0.93Ca0.040.03K0.01)[Al1.28Mg1.66Ti0.05(Cu,Zn)0.01](Al4.89Mg1.04Cr3+0.04V3+0.03)[Si6O18][BO3]3[OH]3([OH]0.44F0.22O0.34), single crystal (determination of cell parameters), single crystal, 0.15×0.20×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.95Ca0.04Mg2.7Ti0.1Al6.17Si6[BO3]3O18.34[OH]3.44F0.22
  • Alphabetic Formula: Al6.17[BO3]3Ca0.04F0.22Mg2.7Na0.95O18.34[OH]3.44Si6Ti0.1
  • Published Formula: (Na0.93Ca0.040.03K0.01)[Al1.28Mg1.66Ti0.05(Cu,Zn)0.01](Al4.89Mg1.04Cr3+0.04V3+0.03)(Si6O18)(BO3)3(OH)3[(OH)0.44F0.22O0.34]
  • Refined Formula: Al6B3H4Mg3NaO31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.02 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_1242267

  • 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

    Citation copied