Research/Sitter/MAGNDATA / 1.181_Ba3Fe3O7F.mcif

Ba₃Fe₃O₇F

MAGNDATA entry 1.181 · 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 ¹2/¹m × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

Structure · 10 properties

Magnetic group	P_a 2₁/m BNS 11.55
Point group	2/m1′
Parent space group	P 2₁/m No. 11
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 0 1/2] 1k
Cell	a 10.1097 · b 5.7123 · c 13.9632 Å · α 90° · β 93.07° · γ 90°
Measured at	290 K
Magnetic ions	Fe
Largest moment component	3.8 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_a 2₁/m →

Atom sites · 14 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Ba1	Ba	0.265	0.25	0.4905
Ba2	Ba	0.9167	0.25	0.3547
Ba3	Ba	0.574	0.25	0.1714
Fe1	Fe	0.2636	0.25	0.2476	0	3.7	0	3.7
Fe2	Fe	0.8808	0.25	0.1116	0	−3.5	0	3.5
Fe3	Fe	0.6003	0.25	0.4143	0	−3.8	0	3.8
X11	X	0.756	0.25	0.004
X12	X	0.74	0.25	0.0155
X2	X	0.5	0	0
X3	X	0.424	0.25	0.3347
X41	X	0.0367	0.25	0.0609
X42	X	0.0689	0.25	0.124
X5	X	0.6727	0.9965	0.3377
X6	X	0.8425	0.9895	0.1873

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

O. Clemens et al. Journal of Solid State Chemistry (2016) · doi:10.1016/j.jssc.2016.07.033

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.181_Ba3Fe3O7F.mcif from MAGNDATA · entry page

sha256 of this copy: 10a9d6f7c9f900545545c4af0b9a331af82a1379e4589e9156bcf3d0e0c23e38
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.181_Ba3Fe3O7F.mcif.