Inorganic Solid Phases

N[(H,D)4]2C2O4·(H,D)2O; NOX(XR) ([NH4]1.2[ND4]0.8[C2O4][H2O]0.6[D2O]0.4) Crystal Structure

General Information

  • Phase Label(s): [NH4]1.2[ND4]0.8[C2O4][H2O]0.6[D2O]0.4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP18
  • Space Group: 18
  • Phase Prototype: [NH4]2[C2O4][H2O]
  • Measurement Detail(s): 60 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Co Kα (determination of cell parameters), X-rays, Cu Kα (determination of structural parameters), T = 294 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxalate, hydrate-D
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement, R = 0.025; wR = 0.018
  • Sample Detail(s): powder (determination of cell parameters), single crystal (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]1.2[ND4]0.8[C2O4][H2O]0.6[D2O]0.4
  • Alphabetic Formula: [C2O4][D2O]0.4[H2O]0.6[ND4]0.8[NH4]1.2
  • Published Formula: N[(H,D)4]2C2O4·(H,D)2O; NOX(XR)
  • Refined Formula: C2D4.01H5.99N2O5
  • Wyckoff Sequence: 18,c4b
  • Z Formula Units: 2
  • Density: ρ = 1.55 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1924847

  • 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