Research/Sitter/MAGNDATA / 1.473_CuBr(C4H4N2)2(BF4).mcif

CuBr(C₄H₄N₂)₂(BF₄)

MAGNDATA entry 1.473 · 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 ¹4/¹m¹m¹m × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

ordered ≤ 3.8 K (−269 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	P_b n n a BNS 52.315
Parent space group	P 4/n b m No. 125
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 0 1/2] 1k
Cell	a 9.7571 · b 9.7571 · c 11.69 Å · α 90° · β 90° · γ 90°
Transition	3.8 K (−269 °C)
Measured at	1.5 K
Magnetic ions	Cu
Largest moment component	0.6 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_b n n a →

Atom sites · 9 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Cu1	Cu	0.75	0.75	0	0.6	0	0	0.6
Br1	Br	0.25	0.25	0.25
F1	F	0.3336	0.6664	0.1828
N1	N	0.101	0.101	0
C1_1	C	0.0029	0.0979	0.0801
C1_2	C	0.4022	0.0029	0.0801
H1_1	H	0.0021	0.1645	0.1369
H1_2	H	0.3355	0.0021	0.1369
B1	B	0.75	0.25	0.25

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

M. Kubus et al. Inorg. Chem. (2018) · doi:10.1021/acs.inorgchem.7b03150

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.473_CuBr(C4H4N2)2(BF4).mcif from MAGNDATA · entry page

sha256 of this copy: c315ae2ea0b31667a7e7cfc15a4e8c97a9048010604f118eeea1144cca786858
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.473_CuBr(C4H4N2)2(BF4).mcif.