Inorganic Solid Phases

NH4[Ti(C2O4)2]·2H2O ([NH4]Ti[C2O4]2[H2O]2) Crystal Structure

General Information

  • Phase Label(s): [NH4]Ti[C2O4]2[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP48
  • Space Group: 180
  • Phase Prototype: [NH4]In[C2O4]2[H2O]2
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxalate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, full-matrix least-squares refinement on F; 49 variables; 3055 reflections; I > 2σ(I), R = 0.031; wR = 0.028
  • Sample Detail(s): sample prepared from TiCl3[H2O]6, oxalic acid dihydrate, single crystal (determination of cell parameters), single crystal, 0.28×0.28×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]Ti[C2O4]2[H2O]2
  • Alphabetic Formula: [C2O4]2[H2O]2[NH4]Ti
  • Published Formula: NH4[Ti(C2O4)2]·2H2O
  • Refined Formula: C4H8NO10Ti
  • Wyckoff Sequence: 180,k2j2hca
  • Z Formula Units: 3
  • Density: ρ = 1.84 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1812603

  • 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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