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

Table 6

Experimental and calculated unit cell parameters and interatomic distances of Nd₅Mo₃O_16+δ crystal structure.

	Calc	Exp	Exp [9]	Exp [34]
a (Å)	10.9725	11.03916 (16)	11.03379 (9)	10.9959 (7)
Interatomic distances (Å)
Nd1–O1 × 4	2.346	2.377 (3)	2.365 (1)	2.3612 (17)
Nd1–O2 × 4	2.556	2.567 (3)	2.578 (1)	2.566 (3)
Nd2–O1 × 2	2.234	2.283 (2)	2.291 (2)	2.293 (4)
Nd2–O2 × 6	2.609	2.6149 (18)	2.608 (1)	2.569 (3)
Mo–O2 × 4	1.771	1.767 (2)	1.776 (1)	1.791 (4)

Present work.