Inorganic Solid Phases

(Ca0.91Sb0.27Fe0.19Al0.10Na0.10)(Sb1.28Ti0.72)O6(OH) (Na0.10Ca0.91Ti0.72Fe0.19Al0.10Sb1.55O6[OH]) Crystal Structure

General Information

  • Phase Label(s): Na0.10Ca0.91Ti0.72Fe0.19Al0.10Sb1.55O6[OH]
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s): lewisite [not IMA]
  • Pearson Symbol: cF88
  • Space Group: 227
  • Phase Prototype: (Na0.5Ca0.5)2Nb2O6F
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 33 variables; 128 reflections; F > 4σ(F), R = 0.0154
  • Sample Detail(s): lewisite sample from (United Kingdom, London, National Museum of Natural History), chemical analysis; Na0.10Ca0.91Ti0.72Mn0.06Fe0.19Al0.10Sb1.55O6[OH], single crystal (determination of cell parameters), single crystal, 0.25×0.25×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.10Ca0.91Ti0.72Fe0.19Al0.10Sb1.55O6[OH]
  • Alphabetic Formula: Al0.10Ca0.91Fe0.19Na0.10O6[OH]Sb1.55Ti0.72
  • Published Formula: (Ca0.91Sb0.27Fe0.19Al0.10Na0.10)(Sb1.28Ti0.72)O6(OH)
  • Refined Formula: Al0.10Ca0.95Fe0.20HNa0.10O7Sb1.56Ti0.72
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 4.71 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
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1804523

  • 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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