TABLE II.
Refined crystal structural parameters of Nd0.9Sr0.1NiO2 at 3 and 300 K. a and c are the lattice parameters of the tetragonal crystal, V is volume of unit cell, Uiso is the isotropic atomic displacement parameter. The quality of the agreement between the observed and calculated profiles is measured by various R factors.
| 3 K | 300 K | ||
|---|---|---|---|
| a (Å) | 3.9132(1) | 3.9206(1) | |
| c (Å) | 3.2539(3) | 3.2664(3) | |
| V (Å3) | 49.828(5) | 50.208(5) | |
| c/a | |||
| Nd | Coordinate | (0.5,0.5,0.5) | (0.5,0.5,0.5) |
| 100 × Uiso(Å2) | 1.25(6) | 1.19(7) | |
| Sr | Coordinate | (0.5,0.5,0.5) | (0.5,0.5,0.5) |
| 100 × Uiso(Å2) | 1.25(6) | 1.19(7) | |
| Ni | Coordinate | (0,0,0) | (0,0,0) |
| 100 × Uiso(Å2) | 2.06(5) | 1.77(6) | |
| O | Coordinate | (0.5,0,0) | (0.5,0,0) |
| 100 × Uiso(Å2) | 1.56(5) | 1.45(6) | |
| Nd-O length (Å) | 2.5444 (1)×8 | 2.5513 (2)×8 | |
| Ni-O length (Å) | 1.9565(6)×4 | 1.9602 (1)×4 | |
| wRp/Rp (%) | 4.41/3.46 | 4.24/3.34 |