Inorganic Solid Phases

Mg4.75Al0.06Cr0.63Fe1.88Ti0.66B3.95Si0.06O16 (Mg1.16Ti0.15Cr0.04Fe0.65[BO3]O) Crystal Structure

General Information

  • Phase Label(s): Mg1.16Ti0.15Cr0.04Fe0.65[BO3]O
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): warwickite
  • Pearson Symbol: oP28
  • Space Group: 62
  • Phase Prototype: Mg(Mg0.5Ti0.5)[BO3]O
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 328 reflections; I > 3σ(I), R = 0.0187
  • Sample Detail(s): warwickite sample from Spain, Murcia province, Jumilla, chemical analysis; 32.58 wt.% MgO, 0.05 wt.% MnO, 0.55 wt.% Al2O3, 8.20 wt.% Cr2O3, 25.57 wt.% Fe2O3, 8.96 wt.% TiO2, 0.07 wt.% ZrO2, 23.37 wt.% B2O3, 0.64 wt.% SiO2, single crystal (determination of cell parameters), single crystal, 0.02×0.02×0.13 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg1.19Ti0.17Cr0.17Fe0.47[BO3]O
  • Alphabetic Formula: [BO3]Cr0.17Fe0.47Mg1.19OTi0.17
  • Published Formula: Mg4.75Al0.06Cr0.63Fe1.88Ti0.66B3.95Si0.06O16
  • Refined Formula: BCr0.17Fe0.47Mg1.19O4Ti0.17
  • Wyckoff Sequence: 62,c7
  • Z Formula Units: 4
  • Density: ρ = 3.66 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1904650

  • 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