Table 1 Refined structure parameters of PHTO based on NPD data collected at 295 K.
From: A combinatory ferroelectric compound bridging simple ABO3 and A-site-ordered quadruple perovskite
NPD | |
|---|---|
a(Å) | 7.7283(2) |
Z | 2 |
Formula weight (g/mol) | 1192.56 |
Cacl. Density (g/cm3) | 8.5800(2) |
V(Å3) | 461.57(9) |
Oy | 0.7155(1) |
Oz | 0.2090(7) |
Uiso(Pb)(Å2) | 0.009(5) |
Uiso(Hg)(Å2) | 0.014(2) |
Uiso(Ti)(Å2) | 0.010(0) |
Uiso(O)(Å2) | 0.014(0) |
Pb-O(×12)(Å) | 2.728(5) |
Hg-O(×4)(Å) | 2.320(5) |
Hg-O(×4)(Å) | 2.798(1) |
Ti-O(×6)(Å) | 1.975(8) |
∠Ti-O-Ti (°) | 155.83(6) |
BVS(Pb) | 2.26 |
BVS(Hg) | 1.99 |
BVS(Ti) | 3.88 |
Rwp(%) | 4.56 |
Rp(%) | 4.12 |
