Inorganic Solid Phases

0.17Na0.40Ca0.43[Mg1.70Al1.28Cr0.02](Al5.16Mg0.78Cr0.06)Si5.998O16(BO3)3OH3.311O0.689 (Na0.4Ca0.43Mg2.48Cr0.08Al6.44Si6[BO3]3O18.69[OH]3.31) Crystal Structure

General Information

  • Phase Label(s): Na0.4Ca0.43Mg2.48Cr0.08Al6.44Si6[BO3]3O18.69[OH]3.31
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): uvite
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • Measurement Detail(s): automatic diffractometer; 40 (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): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 1134 reflections; F > 5σ(F), R = 0.018; wR = 0.023
  • Sample Detail(s): uvite sample from East Africa, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.4Ca0.43Mg2.48Cr0.08Al6.44Si6[BO3]3O18.69[OH]3.31
  • Alphabetic Formula: Al6.44[BO3]3Ca0.43Cr0.08Mg2.48Na0.4O18.69[OH]3.31Si6
  • Published Formula: 0.17Na0.40Ca0.43[Mg1.70Al1.28Cr0.02](Al5.16Mg0.78Cr0.06)Si5.998O16(BO3)3OH3.311O0.689
  • Refined Formula: Al6.44B3Ca0.43Cr0.08H3.31Mg2.48Na0.40O31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.05 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_1014109

  • 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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