Inorganic Solid Phases

YBa₂Cu₃O_7−x (Ba₂Cu₃YO₆) Crystal Structure

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General Information

Phase Label(s): Ba₂Cu₃YO₆
Structure Class(es): high-T_c cuprate family
Classification by Properties: antiferroelectric AFE, antiferromagnet AFM, diamagnetic, ferr, ferroelectric FE
Mineral Name(s): –
Pearson Symbol: tP14
Space Group: 123
Phase Prototype: Ba₂Cu₃YO_6.3
Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Huber (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): oxide
Interpretation Detail(s): complete structure determined, least-squares refinement; 737 reflections; I > 1σ(I), R = 0.059; wR = 0.059
Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.125×0.138×0.250 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Ba₂Cu₃YO_6.5
Alphabetic Formula: Ba₂Cu₃O_6.5Y
Published Formula: YBa₂Cu₃O_7−x
Refined Formula: Ba₂Cu_2.89O_6.05Y
Wyckoff Sequence: 123,ihg²fda
Z Formula Units: 1
Density: ρ = 6.23 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_1415012

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 YBa2Cu3O7−x (Ba2Cu3YO6) Crystal Structure sd_1415012 (Springer-Verlag GmbH, Heidelberg, © 2016)

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