Inorganic Solid Phases

(NH4)21[Mo57Cu6(NO)6O168(OH)3(H2O)24]·53H2O ([NH4]21Cu6Mo57O168[OH]3[NO]6[H2O]77) Crystal Structure

General Information

  • Phase Label(s): [NH4]21Cu6Mo57O168[OH]3[NO]6[H2O]77
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP700
  • Space Group: 194
  • Phase Prototype: [NH4]21Cu6Mo57O168[OH]3[NO]6[H2O]77
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS RAPID (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): hydroxide, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 305 variables; 4012 reflections, R = 0.0676; wR = 0.1556
  • Sample Detail(s): sample prepared from [NH4]6Mo7O24[H2O]4, Cu(CH3COO)2[H2O]4, chemical analysis; 2.29 wt.% H, 3.65 wt.% Cu, 51.78 wt.% Mo, 3.58 wt.% N, single crystal (determination of cell parameters), single crystal, 0.23×0.25×0.26 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]21Cu6Mo57O168[OH]3[NO]6[H2O]77
  • Alphabetic Formula: Cu6[H2O]77Mo57[NH4]21[NO]6O168[OH]3
  • Published Formula: (NH4)21[Mo57Cu6(NO)6O168(OH)3(H2O)24]·53H2O
  • Refined Formula: Cu6H190Mo57N27O254
  • Wyckoff Sequence: 194,l17k17j5h4f
  • Z Formula Units: 2
  • Density: ρ = 2.82 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_1218618

  • 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