Research/Sitter/MAGNDATA / 1.501_Ba2CoO2Cu2S2.mcif

Ba₂CoO₂Cu₂S₂

MAGNDATA entry 1.501 · source

antiferromagnet

No net magnetisation, and up and down sublattices are related by a shift or by inversion, so the bands stay spin-degenerate: a conventional antiferromagnet.

Spin group ¹m¹m¹m × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

ordered ≤ 230 K (−43 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 9 properties

Magnetic group	P_S 1 BNS 2.7
Parent space group	I 4/m m m No. 139
Spins	collinear · net moment 0 μ_B per cell
Propagation	[1/2 1/2 0] 1k
Cell	a 8.0932 · b 8.1204 · c 18.755 Å · α 90° · β 90° · γ 90°
Transition	230 K (−43 °C)
Magnetic ions	Co
Largest moment component	3.05 μ_B
Method	NPD

Symmetry

Stereogram of the magnetic point group: each operation applied to one direction. Filled = upper hemisphere, ring = lower; red operations include time reversal. Lines are mirrors; polygons are 2/3/4/6-fold axes; the centre ring is inversion.

Every structure in P_S 1 →

Atom sites · 6 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Co1	Co	0	0	0	3.05	3.01	1.2	4.45
Cu1	Cu	0.25	0	0.2505
S1	S	0	0	0.1781
Ba1	Ba	0	0	0.0965
O1	O	0	0.25	0.5
O2	O	0.25	0	0.5

Moment components are along the crystal axes a, b, c (μ_B), as magCIF writes them. Symmetry generates the rest of the cell from these sites.

Source

C. F. Smura et al. J. Am. Chem. Soc. (2011) · doi:10.1021/ja109553u

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.501_Ba2CoO2Cu2S2.mcif from MAGNDATA · entry page

sha256 of this copy: 4b9ec8bb0db248160c1c37b6c6be6ccd1b13e98913ce4c77c454b6ef5cd6189f
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.501_Ba2CoO2Cu2S2.mcif.