Inorganic Solid Phases

[(Ca1.04Mn0.07Na0.01)(Sb0.65)](Sb0.99Ti0.76Fe0.19Al0.06)O6[OH]0.91 (Na0.01Ca1.04Ti0.76Mn0.07Fe0.19Al0.06Sb1.64O6[OH]0.91) Crystal Structure

General Information

  • Phase Label(s): Na0.01Ca1.04Ti0.76Mn0.07Fe0.19Al0.06Sb1.64O6[OH]0.91
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s): lewisite [not IMA]
  • Pearson Symbol: cF136
  • Space Group: 216
  • Phase Prototype: Na0.01Ca1.04Mn0.07(Ti0.38Fe0.09Al0.03Sb0.50)2Sb0.65O6[OH]0.91
  • 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), T = 297 K (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; 218 reflections; I > 2σ(I), R = 0.014; wR = 0.020
  • Sample Detail(s): lewisite sample from Brazil, Minas Gerais, Ouro Preto, Tripuhy, single crystal (determination of cell parameters), single crystal, 0.14×0.16×0.19 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.01Ca1.04Ti0.76Mn0.07Fe0.19Al0.06Sb1.64O6[OH]0.91
  • Alphabetic Formula: Al0.06Ca1.04Fe0.19Mn0.07Na0.01O6[OH]0.91Sb1.64Ti0.76
  • Published Formula: [(Ca1.04Mn0.07Na0.01)(Sb0.65)](Sb0.99Ti0.76Fe0.19Al0.06)O6[OH]0.91
  • Refined Formula: Al0.06Ca1.04Fe0.19H0.91Mn0.07Na0.01O6.91Sb1.64Ti0.76
  • Wyckoff Sequence: 196,hgfe2ca
  • Z Formula Units: 8
  • Density: ρ = 4.96 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
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_1804974

  • 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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