Supporting Information for Interstitial oxygen in perovskite-related Sr 6-2x

Transcription

1 Supporting Information for Interstitial oxygen in perovskite-related Sr 6-2x Man-Rong Li and Seung-Tae Hong* Table S1. Atomic coordinates, unit cell parameters, site occupancies, isotropic displacement parameters and reliability factors for Sr 6-2x from the Rietveld refinement of powder X-ray diffraction data (x=0.143, and 0.333) at room temperature (SG=Fm-3m, no. 225, Z=2). Atom Site x y z Sr1 8c ¼ ¼ ¼ Nb1 4a Sr2/Nb2 4b ½ ½ ½ O1 24e x p 0 0 O2 48h 0 y p y p Composition, x Sr/Nb ratio 10 : 4 9 : 4 8 : 4 a/ Å a (1) (1) (1) V/ Å 3 a (1) (1) (1) x p for O (5) (5) (7) y p for O (10) (13) (14) Occupancy b Sr2/Nb2 0.86/ / /0.32 O (4) 0.739(4) 0.776(1) O (2) 0.118(2) 0.109(4) U iso ( 10 2 Å 2 ) Sr1 6.78(3) 5.21(3) 3.94(2) Nb1 1.80(2) 1.37(2) 1.14(2) Sr2/Nb2 9.88(5) 7.60(4) 5.81(4) O1 c O2 c R p /wr p (%) d χ / / / a Estimated standard deviations are denoted as 1 when the values are less than 1. b Sr1 and Nb1 sites are fully occupied with occupancy factor of 1. c U iso for O1 and O2 were fixed to be 0.06 Å 2. d R p = 100Σ I o - I c /Σ I o ; wr p = 100(Σw I o - I c 2 /Σw I o 2 ) 1/2 ; χ 2 =100Σw I o - I c 2 /(N obs -N var ). 1

2 Table S2. Selected interatomic distances (Å) in Sr 6-2x (x=0.143, and 0.333) at room temperature. Bond Sr1-O1 -O2 x (1) (1) (1) (5) (6) (5) 12 Nb1-O (5) (4) (6) 6 -O (12) (12) (9) 12 M * -O (5) (4) (6) 6 -O (4) (4) (1) 24 O1-O (8) 1.575(6) 1.533(11) O2-O2 1.75(2) 1.65(3) 1.91(2) 2.058(12) 2.105(15) 1.97(1) * M=Sr2/Nb2 Table S3. ICP (Inductively Coupled Plasma) elemental analysis results for Sr 6-2x. x. Sr/Nb ratio Nominal (calculated) Observed Error (%)

3 Fig. S1. XRD patterns for Sr 6-2x (0.103 x 0.333) after sintered at 1673 K for 10h Fig. S2. Comparison of the cubic unit cell parameters with previous works for Sr 6-2x. This study 8.31 Ref.11&19 Ref.14 Ref a (Å) References (9) Leshchenko, P.P.; Lykova, L.N.; Kovba, L.M.; Ippolitova, E.A. Russ. J. Inorg. Chem. 1982, 27(5), 721. (11) Lecomte, J.; Loup, J.P.; Hervieu, M.; Raveau, B. Phys. Stat. Solidi 1981, A65, 743. (14) Glöckner, R.; Neiman, A.; Larring, Y.; Norby, T. Solid State Ionics 1999, 125, 369. (19) Levin, I.; Chan, J.Y.; Scott, J.H.; Farber, L.; Vanderah, T.A.; Maslar, J.E. J. Solid State Chem. 2002, 166, 24. 3

4 Fig. S3. Combined (a) X-ray and (b) neutron Rietveld refinement profiles for Sr 6-2x (x=0.185) recorded at room temperature. The cross line marks experimental points and the solid line is the calculated profile. The lower trace shows the difference curve, and the ticks denote expected peak positions. The inset shows the high angle data in detail. (a) (b) 2θ (deg, λ= Å) 4

5 Fig. S4. Combined (a) X-ray and (b) neutron Rietveld refinement profiles for Sr 6-2x (x=0.280) recorded at room temperature. The cross line marks experimental points and the solid line is the calculated profile. The lower trace shows the difference curve, and the ticks denote expected peak positions. The inset shows the high angle data in detail. (a) (b) 2θ (deg, λ= Å) 5

6 Fig. S5. X-ray Rietveld refinement profiles for Sr 6-2x (x=0.143) recorded at room temperature. The cross line marks experimental points and the solid line is the calculated profile. The lower trace shows the difference curve, and the ticks denote expected peak positions. The inset shows the high angle data in detail. Fig. S6. X-ray Rietveld refinement profiles for Sr 6-2x (x=0.231) recorded at room temperature. The cross line marks experimental points and the solid line is the calculated profile. The lower trace shows the difference curve, and the ticks denote expected peak positions. The inset shows the high angle data in detail

7 Fig. S7. X-ray Rietveld refinement profiles for Sr 6-2x (x=0.333) recorded at room temperature. The cross line marks experimental points and the solid line is the calculated profile. The lower trace shows the difference curve, and the ticks denote expected peak positions. The inset shows the high angle data in detail. 7