Research/Sitter/MAGNDATA / 0.252_Cs2FeCl5.D2O.mcif

Cs₂FeCl₅.D₂O

MAGNDATA entry 0.252 · 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.

ordered ≤ 6.6 K (−267 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	C 2′/c BNS 15.87
Parent space group	C 2/c No. 15
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 0 0] 1k
Cell	a 17.051 · b 7.3527 · c 16.1364 Å · α 90° · β 89.95° · γ 90°
Transition	6.6 K (−267 °C)
Measured at	1.8 K
Magnetic ions	Fe
Largest moment component	4.39 μ_B
Method	NSD and 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 C 2′/c →

Atom sites · 11 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Fe1	Fe	0.8781	0.0041	0.6252	0	−4.39	0	4.39
Cl1	Cl	0.7441	0.0064	0.6226
Cl2	Cl	0.8914	0.7899	0.514
Cl3	Cl	0.8878	0.243	0.5289
Cl4	Cl	0.8913	0.2191	0.7363
Cl5	Cl	0.8836	0.7683	0.7243
O1	O	0.0059	0.9924	0.6264
Cs1	Cs	0.9709	0.5244	0.8748
Cs2	Cs	0.743	0.4924	0.1247
D1	D	0.0318	0.0423	0.5767
D2	D	0.0333	0.0452	0.6728

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. Fabelo et al. PHYSICAL REVIEW B (2017) · doi:10.1103/PhysRevB.96.104428

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 0.252_Cs2FeCl5.D2O.mcif from MAGNDATA · entry page

sha256 of this copy: 567b76facba77a9365393610af7f5f77f10fa575cea1a99cad8094a1eafab589
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 0.252_Cs2FeCl5.D2O.mcif.