Substitutions in Nd_5−xTb_xMo₃O_16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd₅Mo₃O_16+δ-Based Solid Solutions

Table 7

Experimental and calculated parameters of monoclinic terbium molybdate crystal structure.

	Tb5Mo3O16.5 exp	Tb5Mo3O16.5 calc	Tb2MoO6 [26]	Tb2MoO6 calc
Unit cell parameters
a (Å)	16.493 (3)	16.5575	16.4554 (3)	16.4748
b (Å)	11.150 (2)	11.0929	11.1143 (2)	11.0421
c (Å)	5.4060 (12)	5.4436	5.3936 (1)	5.3847
β (°)	108.442 (7)	109.79	108.428 (1)	109.68
ρ (g/cm^3)	6.36	6.34	7.24	7.34
Interatomic distances (Å)
Tb1–O4 × 2	2.77 (3)	2.968	2.770 (5)	2.863
Tb1–O5 × 2	2.30 (3)	2.310	2.319 (5)	2.330
Tb1–O6 × 2	2.22 (2)	2.242	2.223 (5)	2.248
Tb1–O6 × 2	2.39 (3)	2.412	2.387 (5)	2.335
Tb2–O2 × 2	2.42 (4)	2.336	2.377 (6)	2.352
Tb2–O2 × 2	2.491 (19)	2.523	2.488 (4)	2.484
Tb2–O4 × 2	2.516 (17)	2.390	2.478 (5)	2.398
Tb2–O5 × 2	2.25 (3)	2.361	2.238 (5)	2.297
Tb3–O1 × 1	2.57 (4)	2.520	2.499 (5)	2.461
Tb3–O1 × 1	2.63 (3)	2.545	2.570 (5)	2.477
Tb3–O3 × 1	2.31 (3)	2.451	2.426 (6)	2.373
Tb3–O3 × 1	2.41 (4)	2.458	2.435 (5)	2.445
Tb3–O4 × 1	2.62 (4)	2.850	2.655 (5)	2.783
Tb3–O5 × 1	2.34 (3)	2.245	2.265 (6)	2.270
Tb3–O6 × 1	2.21 (4)	2.183	2.213 (6)	2.198
Tb3–O6 × 1	2.38 (3)	2.423	2.273 (5)	2.359
Mo–O1 × 1	1.74 (4)	1.768	1.796 (5)	1.765
Mo–O2 × 1	1.74 (4)	1.779	1.799 (6)	1.775
Mo–O3 × 1	1.79 (3)	1.802	1.812 (6)	1.801
Mo–O4 × 1	1.84 (4)	1.797	1.805 (6)	1.796
Mo–O5 × 1	2.15 (4)	1.969	2.214 (6)	2.085
Mo–O1 × 1	3.02 (4)	3.135	3.113 (5)	3.088
Mo–O2 × 1	3.17 (4)	3.081	3.072 (5)	3.027
Mo–O3 × 1	3.01 (4)	2.971	2.983 (6)	2.970