Selected metrical parameters of [H₂GaNH₂]₃.

	Method
	XRD (EXP)	ND (EXP)	B3LYP	B3LYP	B3LYP
Temp. (K)	106	298	0	0	0
Crystal system	Monoclinic	Monoclinic	Monoclinic	Orthorhombic	Orthorhombic
Space group	P21/m	P21/m	P21/m	Pmn21	Pbcm
Z	2	2	2	2	4
Lattice parameters
a (Å)	5.7615	5.7893	5.6471	8.4203	4.7423
b (Å)	8.5079	8.5635	8.3703	7.4080	13.7297
c (Å)	8.0848	8.1617	7.8564	5.6075	11.7629
β (°)	110.843	111.038	110.347
Volume (Å3)	370.37	377.66	348.18	349.78	765.89
Density (g cm−3)	2.36	2.31a	2.49	2.48	2.26
Average bond distances (Å)
Ga–N	1.978	1.976	1.995	1.995	1.993
Ga–HA		1.577	1.568	1.567	1.575
Ga–HE		1.537	1.570	1.571	1.562
N–HA		1.046	1.019	1.019	1.019
N–HE		1.026	1.018	1.018	1.018
Close H–H nonbonded contacts (Å)
H2A–H3A		1.972	1.964	1.914	2.265
H2A–H1A					2.082
H1E–H4A					2.025

^aBased on the formula [H₂GaNH₂]₃.