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Simple Perovskites Have An ABX3 Stoichiometry

Simple perovskites have the chemical formula ABX3, where the A and X ions form a close-packed array with B ions filling one quarter of the octahedral sites. Many perovskites exhibit ferroelectricity below a critical temperature, where the B cation is displaced off-center within its octahedral site, creating an electric dipole. In the ferroelectric material barium titanate (BaTiO3), the titanium cation is slightly smaller than its octahedral site and shifts toward an oxygen ligand below 120°C, orienting the electric dipoles in the same direction and yielding a ferroelectric phase transition.

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143 views5 pages

Simple Perovskites Have An ABX3 Stoichiometry

Simple perovskites have the chemical formula ABX3, where the A and X ions form a close-packed array with B ions filling one quarter of the octahedral sites. Many perovskites exhibit ferroelectricity below a critical temperature, where the B cation is displaced off-center within its octahedral site, creating an electric dipole. In the ferroelectric material barium titanate (BaTiO3), the titanium cation is slightly smaller than its octahedral site and shifts toward an oxygen ligand below 120°C, orienting the electric dipoles in the same direction and yielding a ferroelectric phase transition.

Uploaded by

Raj Gupta
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
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Simple perovskites have an ABX3 stoichiometry.

The A cation and X anions, taken together, comprise a close-packed array, with B cations filling 1/4 of the octahedral sites.

Perovskites

ABX3

CN A = 12 B = 6 X = 2

common for oxides and fluorides (ex NaFeF3)

Ferroelectrics
Ideal perovskite structure has cubic symmetry (centrosymmetric) But structures are often distorted to be non-centrosymmetric These can be ferroelectric In BaTiO3 , the Ti cation is a little smaller than the Oh site (Ti-O ~ 1.95), and is displaced ~0.1 off site center towards an oxide ligand, forming a dipole Above Tc (=120 C) the dipoles are randomly oriented, and structure is cubic (paraelectic) Below Tc - all dipoles orient along the same direction (ferroelectric) Note: ferroelectricity is named by analogy to ferromagnetism, but it is not common for Fe-containing materials Also: antiferroelectric ferrielectric

one difference dipole ordering is tied to structural change

BaTiO3

Dielectric constant vs temp

Ferro/piezoelectrics
CaTiO3 is not ferroelectric, the smaller Ca enough to displace off center
2+

ion reduces Oh site and Ti

4+

is not small

BaxSr1x TiO3 (BST) is ferroelectric with a lower Tc, so the max in occurs at a lower temp. Its used in dynamic RAM (DRAM) capacitor elements

Ex: water TiO2, MgTiO3 BST ferroelectrics 80 10100 4000-8000

piezoelectrics crystals polarize under applied mechanical stress and vice versa (applied E across crystal generates lattice strain) crystals must be noncentrosymmetric

P = d

P = polarization, = mechanical stress

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