Inorganic Solid Phases

(NH4)2[Mo3S13]·H2O ([NH4]2Mo3S13[H2O]) Crystal Structure

General Information

  • Phase Label(s): [NH4]2Mo3S13[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS40
  • Space Group: 8
  • Phase Prototype: [NH4]2Mo3S13[H2O]
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 294 K (determination of cell parameters), T = 294(2) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 86 variables; 1229 reflections; F > 3.92σ(F), R = 0.038; wR = 0.045
  • Sample Detail(s): sample prepared from [NH4]2Sn, [NH4]6Mo7O24[H2O]4, chemical analysis; 1.28 wt.% H, 3.82 wt.% N, 54.40 wt.% S, single crystal (determination of cell parameters), single crystal, 0.15×0.2×0.45 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]2Mo3S13[H2O]
  • Alphabetic Formula: [H2O]Mo3[NH4]2S13
  • Published Formula: (NH4)2[Mo3S13]·H2O
  • Refined Formula: H10Mo3N2OS13
  • Wyckoff Sequence: 8,b7a6
  • Z Formula Units: 2
  • Density: ρ = 2.59 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_1709709

  • 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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