Inorganic Solid Phases

Pb_0.78Ba_0.22Sc_0.5Ta_0.5O₃ (Ba_0.22Sc_0.5Ta_0.5Pb_0.78O₃ rt, p = 2.75(4) GPa) Crystal Structure

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General Information

Phase Label(s): Ba_0.22Sc_0.5Ta_0.5Pb_0.78O₃ rt
Structure Class(es): perovskite
Classification by Properties: nonmetal
Mineral Name(s): –
Pearson Symbol: cP5
Space Group: 221
Phase Prototype: CaTiO₃
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, PEARL (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters), p = 2.75(4) GPa (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): oxide
Interpretation Detail(s): complete structure determined; pressure dependence studied, Rietveld refinement
Sample Detail(s): powder (determination of cell and structural parameters)

Substance Summary

Standard Formula: Ba_0.22Sc_0.5Ta_0.5Pb_0.78O₃
Alphabetic Formula: Ba_0.22O₃Pb_0.78Sc_0.5Ta_0.5
Published Formula: Pb_0.78Ba_0.22Sc_0.5Ta_0.5O₃
Refined Formula: Ba_0.23O₃Pb_0.77Sc_0.50Ta_0.50
Wyckoff Sequence: 221,dba
Z Formula Units: 1
Density: ρ = 8.80 Mg·m⁻³

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Citation

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 U [nm²]	Type	Computed B_eq [nm²]
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Anisotropic

Site	U₁₁ [nm²]	U₂₂ [nm²]	U₃₃ [nm²]	U₁₂ [nm²]	U₁₃ [nm²]	U₂₃ [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_1126066

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 Pb0.78Ba0.22Sc0.5Ta0.5O3 (Ba0.22Sc0.5Ta0.5Pb0.78O3 rt, p = 2.75(4) GPa) Crystal Structure sd_1126066 (Springer-Verlag GmbH, Heidelberg, © 2016)

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Pb0.78Ba0.22Sc0.5Ta0.5O3 (Ba0.22Sc0.5Ta0.5Pb0.78O3 rt, p = 2.75(4) GPa) Crystal Structure

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General Information

Substance Summary

Cite this page

Crystallographic Data

Cell Parameters

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Atom Coordinates

Standardized

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Published

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Displacement Parameters

Isotropic

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Anisotropic

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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

Cite this content

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Pb_0.78Ba_0.22Sc_0.5Ta_0.5O₃ (Ba_0.22Sc_0.5Ta_0.5Pb_0.78O₃ rt, p = 2.75(4) GPa) Crystal Structure