Inorganic Solid Phases

Ca_0.5Cu_1.5Ti₂O₆ (CaCu₃Ti₄O₁₂) Crystal Structure

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General Information

Phase Label(s): CaCu₃Ti₄O₁₂
Structure Class(es): perovskite
Classification by Properties: antiferromagnet AFM, ferroelectric FE, intermediate valence, metal, nonmetal, s
Mineral Name(s): –
Pearson Symbol: cI40
Space Group: 204
Phase Prototype: CaCu₃Mn₄O₁₂
Measurement Detail(s): automatic diffractometer; Germany, Karlsruhe Forschungszentrum, FR2 reactor (determination of structural parameters), neutrons; λ = 0.1069 nm (determination of structural parameters)
Phase Class(es): –
Compound Class(es): oxide
Interpretation Detail(s): complete structure determined, Rietveld refinement, R_P = 0.081; R_B = 0.044
Sample Detail(s): sample prepared from Ca[NO₃]₂, Cu[NO₃]₂, TiO₂ rutile, powder (determination of structural parameters)

Substance Summary

Standard Formula: CaCu₃Ti₄O₁₂
Alphabetic Formula: CaCu₃O₁₂Ti₄
Published Formula: Ca_0.5Cu_1.5Ti₂O₆
Refined Formula: CaCu₃O₁₂Ti₄
Wyckoff Sequence: 204,gcba
Z Formula Units: 2
Density: ρ = 5.10 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
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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.
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Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
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Displacement Parameters

Isotropic

Site	Published B [nm²]	Type	Computed B_eq [nm²]
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Experimental Details

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Reference

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3D Interactive Structure

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About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1710771

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.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials Ca0.5Cu1.5Ti2O6 (CaCu3Ti4O12) Crystal Structure sd_1710771 (Springer-Verlag GmbH, Heidelberg, © 2016)

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