Table 1.
dexp/nm | h | k | l | Relative intensity | dcalc | % error |
---|---|---|---|---|---|---|
6.63 | 1 | 0 | 1 | 0.79 | 6.60 | −0.39 |
5.70 | 0 | 0 | 3 | 1 | 5.70 | 0.00 |
5.52 | 0 | 1 | 2 | 0.81 | 5.47 | −0.557 |
4.13 | 1 | 1 | 0 | 0.34 | 4.13 | 0.00 |
3.67 | 1 | 0 | 4 | 0.42 | 3.67 | −0.08 |
3.50 | 0 | 2 | 1 | 0.32 | 3.50 | 0.06 |
3.09 | 0 | 1 | 5 | 0.40 | 3.08 | −0.20 |
2.86 | 0 | 0 | 6 | 0.50 | 2.85 | −0.25 |
1.90 | 1 | 3 | 1 | 0.13 | 1.97 | 3.55 |
h, k, and l are the Miller indexes. The calculated Bragg peak positions were obtained according to (1/dcalc)2 = (4/3)·(h2 + hk + k2)/a2 + l2/c2, with the condition limiting possible reflections −h + k + l = 3n, with n integer (30). a = b ≠ c are the unit cell parameters and γ = 120° is the angle between a and b forming a plane perpendicular to the direction of c. The unit cell dimensions are a = 2d110 = 8.26 nm and c = 3d003 = 17.08 nm. The error was estimated by 100(dexp − dcalc)/dcalc.