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. 2016 Jun 21;6:28055. doi: 10.1038/srep28055

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)