. 2017 Nov 30;53(6):4294–4305. doi: 10.1007/s10853-017-1849-0

Table 4.

Lattice parameters, unit cell volumes and band gap values for ZrMgN₂ crystallized in both NaCrS₂ and LiUN₂

Crystal structure	Compound (MeMgN₂)	a (Å)	b (Å)	c (Å)	Volume (Å³)	Band gap (eV)
NaCrS₂ (trigonal)	ZrMgN₂	3.2077 $α = 90^{\circ}$	3.2077 $β = 90^{\circ}$	15.3237 $γ = 120^{\circ}$	136.5495	Indirect: 0.89
LiUN₂ (tetragonal relaxed into monoclinic)	ZrMgN₂	6.3113 $α = 90^{\circ}$	6.3113 $β = 55 . 3470^{\circ}$	5.5498 $γ = 90^{\circ}$	181.8447	Direct: 0.46

Crystal structure

Compound (MeMgN₂)

a (Å)

b (Å)

c (Å)

Volume (Å³)

Band gap (eV)

NaCrS₂ (trigonal)

ZrMgN₂

3.2077

$α = 90^{\circ}$

3.2077

$β = 90^{\circ}$

15.3237

$γ = 120^{\circ}$

136.5495

Indirect: 0.89

LiUN₂ (tetragonal relaxed into monoclinic)

ZrMgN₂

6.3113

$α = 90^{\circ}$

6.3113

$β = 55 . 3470^{\circ}$

5.5498

$γ = 90^{\circ}$

181.8447

Direct: 0.46