Inorganic Solid Phases

Cs[ZrCl5]·Cs2[(Zr6B)Cl15] (Cs3Zr7BCl20) Crystal Structure

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General Information

  • Phase Label(s): Cs3Zr7BCl20
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hR186
  • Space Group: 167
  • Phase Prototype: Cs3Zr7MnCl20
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): chloride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 51 variables, R = 0.0339; wR = 0.0770
  • Sample Detail(s): sample prepared from Zr, B, ZrCl4, CsCl, multi-phase sample, single crystal (determination of cell parameters), single crystal, 0.12×0.28×0.32 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs3Zr7BCl20
  • Alphabetic Formula: BCl20Cs3Zr7
  • Published Formula: Cs[ZrCl5]·Cs2[(Zr6B)Cl15]
  • Refined Formula: BCl20Cs3Zr7
  • Wyckoff Sequence: 167,f3e2dcba
  • Z Formula Units: 6
  • Density: ρ = 3.58 Mg·m−3
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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_1810942

  • 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)

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