Inorganic Solid Phases

[Dy(H2O)4(HTDA)]·(H2TDA)·H2O, (H3TDA= 1H-[1,2,3]-triazole-4,5-dicarboxylic acid) (H3Dy[C4N3O4]2[H2O]5) Crystal Structure

General Information

  • Phase Label(s): H3Dy[C4N3O4]2[H2O]5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS224
  • Space Group: 15
  • Phase Prototype: H3Dy[C4N3O4]2[H2O]5
  • Measurement Detail(s): automatic diffractometer; 4451 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 294 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): triazole-dicarboxylate, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 297 variables; 2841 reflections; I > 2σ(I), R = 0.0304; wR = 0.0857
  • Sample Detail(s): sample prepared from H3TDA, Dy[NO3]3[H2O]6, Mn[ClO4]2[H2O]6, chemical analysis; 16.63 wt.% C, 2.21 wt.% H, 14.98 wt.% N, single crystal (determination of cell parameters), single crystal, 0.12×0.16×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H3Dy[C4N3O4]2[H2O]5
  • Alphabetic Formula: [C4N3O4]2DyH3[H2O]5
  • Published Formula: [Dy(H2O)4(HTDA)]·(H2TDA)·H2O, (H3TDA= 1H-[1,2,3]-triazole-4,5-dicarboxylic acid)
  • Refined Formula: C8DyH13N6O13
  • Wyckoff Sequence: 15,f28
  • Z Formula Units: 8
  • Density: ρ = 2.26 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_1629234

  • 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