Inorganic Solid Phases

K[Mn(NCS)3(H2O)] (KMn[SCN]3[H2O]) Crystal Structure

General Information

  • Phase Label(s): KMn[SCN]3[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP96
  • Space Group: 61
  • Phase Prototype: [NH4]Mn[SCN]3[H2O]
  • Measurement Detail(s): automatic diffractometer; 80 (determination of cell parameters), automatic diffractometer; STOE STADI 4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): thiocyanate, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 118 variables; 2271 reflections; I > 2σ(I), R = 0.0280; wR = 0.0676
  • Sample Detail(s): sample prepared from Mn[NCS]2, KNCS, chemical analysis; Mn, K and SCN content analyzed, single crystal (determination of cell parameters), single crystal, 0.15×0.30×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KMn[SCN]3[H2O]
  • Alphabetic Formula: [H2O]KMn[SCN]3
  • Published Formula: K[Mn(NCS)3(H2O)]
  • Refined Formula: C3H2KMnN3OS3
  • Wyckoff Sequence: 61,c12
  • Z Formula Units: 8
  • Density: ρ = 1.97 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_1713024

  • 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