Table 1 Comparison between α- and β-phase fits from neutron powder diffraction data
From: Order–disorder and ionic conductivity in calcium nitride-hydride
NPD Data @ 600 °C | α-Ca2ND (Fm-3m) [Ca2N0.8D0.8(ND)0.4] | ||||||
|---|---|---|---|---|---|---|---|
a (Å) | 5.15005 (6) | Ca (0,0,0) | D1 (½,½,½) | D2 (x,y,z) -imide proton | |||
Volume (Å3) | 136.5945 (28) | Fraction | 1f | Fraction | 0.4f | x | 0 |
Uiso x100 (Å2) | 3.317 (30) | Uiso x100 (Å2) | 2.258 (20) | y | 0 | ||
wRp | 0.0288 | N1 (½,½,½) | z | 0.35f | |||
Rp | 0.0412 | Fraction | 0.6f | Fraction | 0.0333f | ||
χ2 | 7.262 | Uiso x100 (Å2) | 2.921 (20) | Uiso x100 (Å2) | 3.00f | ||
β-Ca2ND (Fd-3m) [Ca2ND0.997] | |||||||
a (Å) | 10.23062 (24) | Ca (x,x,x) | D1 (0,0,0) | D2 (x,y,z) -hydride | |||
Volume (Å3) | 1070.79 (4) | x | 0.26171 (11) | Fraction | 0.808 (10) | x | 0.125f |
Fraction | 1f | Uiso x100 (Å2) | 5.73 (16) | y | 0.125f | ||
wRp | 0.0177 | Uiso x100 (Å2) | 1.73 (4) | N1 (½,½,½) | z | −0.0904 (30) | |
Rp | 0.0308 | Fraction | 1f | Fraction | 0.063 (11) | ||
χ2 | 4.889 | Uiso x100 (Å2) | 2.030 (29) | Uiso x100 (Å2) | 5.39 (53) | ||
