Table 1 Structural parameters.

From: Competition between magnetic interactions and structural instabilities leading to itinerant frustration in the triangular lattice antiferromagnet LiCrSe2

 

300 K

2 K

Space Group

\(P\bar{3}m1\)

C2/m

a Å

3.65425(3)

6.32904(8)

b Å

3.65425(3)

3.64287(5)

c Å

6.28911(4)

6.25345(7)

α

90∘

90∘

β

90∘

90.0762(13)∘

γ

120∘

90∘

Li (x, y, z)

(0, 0, \(\frac{1}{2}\))

(0, 0, \(\frac{1}{2}\))

Cr (x, y, z)

(0, 0, 0)

(0, 0, 0)

Se (x, y, z)

(\(\frac{1}{3},\frac{2}{3}\), 0.226(1))

(0.667(3), 0, 0.773(1))

BLi (Å2)

1.98(9)

0.85(7)

BCr (Å2)

0.63(5)

0.23(3)

BSe (Å2)

0.39(1)

0.018(7)

RB(nuc) (%)

4.2

4.5

  1. Lattice parameters, atomic positions, isotropic thermal displacement parameters and Bragg R factors from refinement of neutron powder diffraction data on polycrystalline LiCrSe.2
Back to article page