Inorganic Solid Phases

(K,NH4)As4O6(Cl,Br) (K0.5[NH4]0.5As4Br0.3Cl0.5O6F0.2) Crystal Structure

General Information

  • Phase Label(s): K0.5[NH4]0.5As4Br0.3Cl0.5O6F0.2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): lucabindiite
  • Pearson Symbol: hP12
  • Space Group: 191
  • Phase Prototype: KAs4IO6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS X8 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, chloride, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 13 variables; 136 reflections; I > 2σ(I), R = 0.0384; wR = 0.0969
  • Sample Detail(s): lucabindiite sample from Italy, Aeolian Islands, Vulcano, La Fossa Crater, energy-dispersive X-ray analysis; (K0.51[NH4]0.49)As4.00O5.93(Cl0.48Br0.40F0.19), single crystal (determination of cell parameters), single crystal, 0.05×0.11×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.5[NH4]0.5As4Br0.3Cl0.5O6F0.2
  • Alphabetic Formula: As4Br0.3Cl0.5F0.2K0.5[NH4]0.5O6
  • Published Formula: (K,NH4)As4O6(Cl,Br)
  • Refined Formula: As4Br0.30Cl0.50F0.20H1.92K0.52N0.48O6
  • Wyckoff Sequence: 191,ihba
  • Z Formula Units: 1
  • Density: ρ = 3.64 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1230498

  • 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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