Inorganic Solid Phases

CaTiO₃ (p = 2.72(1) GPa) Crystal Structure

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General Information

Phase Label(s): CaTiO₃ rt
Structure Class(es): perovskite
Classification by Properties: Pauli paramagnet, intermediate valence, metal, nonmetal, semiconductor
Mineral Name(s): perovskite
Pearson Symbol: oP20
Space Group: 62
Phase Prototype: GdFeO₃
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), p = 2.72(1) GPa (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): oxide
Interpretation Detail(s): complete structure determined; pressure dependence studied, least-squares refinement, R = 0.035; wR = 0.041
Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.050×0.052×0.145 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: CaTiO₃
Alphabetic Formula: CaO₃Ti
Published Formula: CaTiO₃
Refined Formula: CaO₃Ti
Wyckoff Sequence: 62,dc²a
Z Formula Units: 4
Density: ρ = 4.10 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_1226403

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 CaTiO3 (p = 2.72(1) GPa) Crystal Structure sd_1226403 (Springer-Verlag GmbH, Heidelberg, © 2016)

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