Research/Sitter/MAGNDATA / 0.1014_CsNi(NCS)3.mcif

Cs₁Ni₁N₃C₃S₃

MAGNDATA entry 0.1014 · source

noncoplanar ferrimagnet

Opposite moments of different size leave a net magnetisation.

ordered ≤ 8.5 K (−265 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 11 properties

Magnetic group	P 2₁/n BNS 14.75
Point group	2/m
Parent space group	P 2₁/n No. 14
Spins	noncoplanar · net moment 0.48 μ_B per cell
Propagation	[0 0 0] 1k
Cell	a 12.5175 · b 13.0948 · c 5.53589 Å · α 90° · β 96.6854° · γ 90°
Transition	8.5 K (−265 °C)
Measured at	2 K
Magnetic ions	Ni
Largest moment component	1.75 μ_B
Method	NSD

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 2₁/n →

Atom sites · 12 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Ni1	Ni	0	0	0.5	−0.79	0.81	−1.75	2.0052
Ni2	Ni	0.5	0	0.5	−0.61	−0.57	1.75	2.002
N1	N	0.5276	0.587	0.3064
N2	N	0.0736	0.4422	0.7261
N3	N	0.3394	0.5094	0.0378
C1	C	0.0766	0.4069	0.5324
C2	C	0.509	0.6195	0.4925
C3	C	0.2607	0.5499	0.0845
Cs1	Cs	0.7174	0.7281	0.1548
S1	S	0.1529	0.611	0.1469
S2	S	0.4834	0.6635	0.7583
S3	S	0.0783	0.3538	0.2621

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. Geers et al. Chem. Sci. (2023) · doi:10.1039/d2sc06861c

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 0.1014_CsNi(NCS)3.mcif from MAGNDATA · entry page

sha256 of this copy: 10cb7ecb6bfc295dbe456721c6eb14a4c4383f7991ed00857e45c9f0b412f518
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 0.1014_CsNi(NCS)3.mcif.

Cs1Ni1N3C3S3

Symmetry

Source

Original file

Cs₁Ni₁N₃C₃S₃