J. Phys. Chem. B, Vol. 110, No. 33, 2006 16801
ADDITIONS AND CORRECTIONS 2005, Volume 109B Yosuke Shiratori*, Arnaud Magrez, Ju1 rgen Dornseiffer, Franz-Hubert Haegel, Christian Pithan, and Rainer Waser: Polymorphism in Micro-, Submicro-, and Nanocrystalline NaNbO3 Page 20126. The x Na1 coordinate for NN@1000-12 indicated in Table 1 is corrected from 0.262(2) to 0.238(2). The corrected table is as follows: TABLE 1 atom Nb Na1 Na2 O1 O2 O3 O4
biso (Å2)
x, y, z 0.2429(4), 0.2627(4), 0.1252(5) 0.238(2), 0.75, 0 0.258(3), 0.777(2), 0.25 0.301(3), 0.25, 0 0.174(4), 0.242(4), 0.25 0.516(2), 0.019(4), 0.140(1) 0.967(2), 0.466(3), 0.113(1)
0.3(1) 0.7(1) 0.7(1) 0.3(1) 0.3(1) 0.3(1) 0.3(1)
Wyck
site sym.
presence of an inversion center lattice constants (Å) a 5.5071(1) b 5.5698(1) c 15.5245(4)
irreducible representations
NN@1000-12, O1, Pbcm (D2h11, no. 57) 8e C1 3Ag + 3Au + 3B1g + 3B1u + 3B2g + 3B2u + 3B3g + 3B3u 4c C2x Ag + Au + 2B1g + 2B1u + 2B2g + 2B2u + B3g + B3u 4d Csxy 2Ag + Au + 2B1g + B1u + B2g + 2B2u + B3g + 2B3u 4c C2x Ag + Au + 2B1g + 2B1u + 2B2g + 2B2u + B3g + B3u 4d Csxy 2Ag + Au + 2B1g + B1u + B2g + 2B2u + B3g + 2B3u 8e C1 3Ag + 3Au + 3B1g + 3B1u + 3B2g + 3B2u + 3B3g + 3B3u 8e C1 3Ag + 3Au + 3B1g + 3B1u + 3B2g + 3B2u + 3B3g + 3B3u
reliability factors Rp ) 15.0 Rb ) 5.7 Rwp ) 18.6 Rf ) 9.5 Rexp ) 14.0
10.1021/jp063704p Published on Web 08/01/2006
ΓTotal ΓAcoustic ΓOptical ΓIR ΓSilent ΓRaman
15Ag + 13Au + 17B1g + 15B1u + 15B2g + 17B2u + 13B3g + 15B3u B1u + B2u + B3u 15Ag + 13Au + 17B1g + 14B1u + 15B2g + 16B2u + 13B3g + 14B3u 14B1u + 16B2u + 14B3u 13Au 15Ag + 17B1g + 15B2g + 13B3g
