Table 3. Refined parameters obtained from Rietveld refinements on neutron data.
Parameter | Series A | Series B | Series C | |||
---|---|---|---|---|---|---|
Ba0.69Sr0.24Ca0.07TiO3 | Ba0.74Sr0.12Ca0.15TiO3 | Ba0.78Ca0.22TiO3 | Ba0.8Sr0.2TiO3 | Ba0.6Sr0.2Ca0.2TiO3 | Ba0.68Sr0.32TiO3 | |
a (Å) | 3.96435(3) | 3.96279(3) | 3.96231(7) | 3.97818(4) | 3.94981(4) | 3.96849(3) |
c (Å) | 3.98716(5) | 3.99661(4) | 4.00921(9) | 4.00558(6) | 3.97230(7) | 3.98159(4) |
z (A-site) | 0.514(2) | 0.512(14) | 0.509(2) | 0.512(2) | 0.511(3) | 0.519(2) |
Uiso(A-site) (Å2) | 0.0056(2) | 0.0097(2) | 0.0073(3) | 0.0079(2) | 0.0106(2) | 0.0070(2) |
Uiso (Ti) (Å2) | 0.0033(4) | 0.0071(3) | 0.0050(4) | 0.0071(4) | 0.0064(5) | 0.0042(4) |
z (O1) | 0.530(2) | 0.5332(1) | 0.536(1) | 0.527(1) | 0.529(2) | 0.529(1) |
Uiso (O1) (Å2) | 0.0079(6) | 0.0115(4) | 0.0100(5) | 0.0098(5) | 0.0140(7) | 0.0093(5) |
z (O2) | 0.029(1) | 0.030(1) | 0.031(1) | 0.029(1) | 0.029(2) | 0.031(1) |
Uiso (O2) (Å2) | 0.0058(3) | 0.0101(2) | 0.0080(3) | 0.0087(3) | 0.0095(3) | 0.0071(3) |
wRp | 4.11 | 4.34 | 5.90 | 4.17 | 4.11 | 4.15 |
Ti-O1 (Å) | 1.876(6) | 1.866(4) | 1.861(5) | 1.873(5) | 1.870(7) | 1.875(5) |
Ti-O1 (Å) | 2.111(6) | 2.131(4) | 2.148(5) | 2.133(5) | 2.102(7) | 2.107(5) |
Ti-O2 (Å) | 1.9856(3) | 1.9851(2) | 1.9850(3) | 1.9924(3) | 1.9782(4) | 1.9881(3) |
Ti-O-Ti (°) | 173.2(3) | 173.0(2) | 172.9(3) | 173.4(3) | 173.4(4) | 172.9(2) |
A-O1 (Å) | 2.8039(1) | 2.8034(1) | 2.8039(2) | 2.8143(1) | 2.7938(1) | 2.8604(7) |
A-O2 (Å) | 2.767(3) | 2.762(3) | 2.756(3) | 2.774(3) | 2.753(4) | 2.778(3) |
A-O2 (Å) | 2.857(4) | 2.862(3) | 2.882(4) | 2.872(3) | 2.850(4) | 2.844(3) |