Table 1 Crystallographic information of PMN-31PT for cubic, monoclinic, rhombohedral, and tetragonal

Lattice parameters

a = b = c = 4.0191

α = β = γ = 90^o

a = 5.6951

b = 5.6813

c = 4.0138

α = γ = 90^o

β = 90.136^o

a = 4.0183

b = 4.0046

c = 4.0276

α = γ = 90^o

β = 90.146^o

a = b = c = 4.0364

α = β = γ = 89.8826^o

a = b = 3.9920

c = 4.0516

α = β = γ = 90^o

Atomic coordinates

Pb(0, 0, 0)

TiNb/Mg(0.5, 0.5, 0.5)

O(0.5, 0.5, 0)

Pb(0, 0, 0)

TiNb/Mg(0.5250, 0, 0.498)

O₁(0.54, 0, −0.01)

O₂(0.317, 0.267, 0.48)

Pb(0, 0, 0)

TiNb/Mg(0.509, 0.50, 0.5479)

O₁(0.47, 0, 0.57)

O₂(0.417, 0.5, 0.509)

O₃(−0.02, 0.5, 0.57)

Pb(0, 0, 0)

TiNb/Mg(0.534, 0.534, 0.534)

O(0.541, 0.541, 0.03)

Pb(0, 0, 0)

TiNb/Mg(0.5, 0.5, 0.532)

O₁(0.5, 0.5, 0.054)

O₂(0.5, 0, 0.601)