Inorganic Solid Phases

Ba(Al0.83Ti0.17)(PO4)(OH,O)F (BaTi0.17Al0.83[PO4]O0.1[OH]0.9F) Crystal Structure

General Information

  • Phase Label(s): BaTi0.17Al0.83[PO4]O0.1[OH]0.9F
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): curetonite
  • Pearson Symbol: mP36
  • Space Group: 14
  • Phase Prototype: Ba(Ti0.17Al0.83)[PO4](O0.1[OH]0.9)F
  • Measurement Detail(s): automatic diffractometer; 25 (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): hydroxide, orthophosphate, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, 1248 reflections; F > 5σ(F), R = 0.037; wR = 0.036
  • Sample Detail(s): curetonite sample from U.S.A. Nevada, Golconda, electron microprobe analysis; 22.83 wt.% P2O5, 13.20 wt.% Al2O3, 4.08 wt.% TiO2, 51.30 wt.% BaO, 6.46 wt.% F et al., single crystal (determination of cell parameters), single crystal, 0.04×0.16×0.21 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BaTi0.17Al0.83[PO4]O0.1[OH]0.9F
  • Alphabetic Formula: Al0.83BaFO0.1[OH]0.9[PO4]Ti0.17
  • Published Formula: Ba(Al0.83Ti0.17)(PO4)(OH,O)F
  • Refined Formula: Al0.83BaFH0.90O5PTi0.17
  • Wyckoff Sequence: 14,e8cb
  • Z Formula Units: 4
  • Density: ρ = 4.43 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_1617042

  • 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