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

Table 4

Refined coordinates and isotropic thermal parameters of atoms, as well as the occupancy of positions of Nd_4.85Tb_0.15Mo₃O_16+δ solid solution.

Аtom	x	y	Z	Biso	Occ.	Position
Nd1	0.00939 (2)	0.25	0.25	0.22 (5)	12	12e
Tb1	0.00939 (2)	0.25	0.25	0.22 (5)	0
Nd2	0	0	0	1.22 (9)	7.4	8c
Tb2	0	0	0	1.22 (9)	0.6
Mo	0	0.75	0.25	0.53 (7)	12	12d
O1	0.1213 (11)	0.1213 (11)	0.1213 (11)	1.02 (19)	16	16f
O2	0.5827 (11)	0.3638 (8)	0.8291 (10)	1.02 (19)	48	48i