MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x+1/2,-y,-z,+1	{ 2₁₀₀ \| 1/2 0 0 }
3	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }
4	x,y+1/2,-z,-1	{ m'₀₀₁ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,-y,z,-1	m'₀₁₀
4	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.00000	0.98000	0.74800	1.	4	m_x,m_y,m_z	0.7(2)	-2.37(1)	0.0	2.47

Label	Atom type	x	y	z	Occupancy	Multiplicity
Bi1	Bi	0.00600	0.01000	0.07800	1.	4
Bi2	Bi	0.50800	0.00900	0.57670	1.	4
F1	F	0.20700	0.29000	0.78470	0.75	4
F2	F	0.80500	0.19800	0.27120	0.76	4
F3	F	0.02400	0.92800	0.87300	1.	4
F4	F	0.51900	0.93300	0.37400	0.81	4
O1	O	0.25200	0.24100	0.99410	1.	4
O2	O	0.74300	0.25400	0.49910	1.	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.98000	0.74800	m_x,m_y,m_z	0.70000	-2.37000
2	0.50000	0.02000	0.25200	m_x,-m_y,-m_z	0.70000	2.37000
3	0.50000	0.52000	0.74800	m_x,-m_y,m_z	0.70000	2.37000
4	0.00000	0.48000	0.25200	m_x,m_y,-m_z	0.70000	-2.37000

Atom	x	y	z
1	0.00600	0.01000	0.07800
2	0.50600	0.99000	0.92200
3	0.50600	0.49000	0.07800
4	0.00600	0.51000	0.92200

Atom	x	y	z
1	0.50800	0.00900	0.57670
2	0.00800	0.99100	0.42330
3	0.00800	0.49100	0.57670
4	0.50800	0.50900	0.42330

Atom	x	y	z
1	0.20700	0.29000	0.78470
2	0.70700	0.71000	0.21530
3	0.70700	0.21000	0.78470
4	0.20700	0.79000	0.21530

Atom	x	y	z
1	0.80500	0.19800	0.27120
2	0.30500	0.80200	0.72880
3	0.30500	0.30200	0.27120
4	0.80500	0.69800	0.72880

Atom	x	y	z
1	0.02400	0.92800	0.87300
2	0.52400	0.07200	0.12700
3	0.52400	0.57200	0.87300
4	0.02400	0.42800	0.12700

Atom	x	y	z
1	0.51900	0.93300	0.37400
2	0.01900	0.06700	0.62600
3	0.01900	0.56700	0.37400
4	0.51900	0.43300	0.62600

Atom	x	y	z
1	0.25200	0.24100	0.99410
2	0.75200	0.75900	0.00590
3	0.75200	0.25900	0.99410
4	0.25200	0.74100	0.00590

Atom	x	y	z
1	0.74300	0.25400	0.49910
2	0.24300	0.74600	0.50090
3	0.24300	0.24600	0.49910
4	0.74300	0.75400	0.50090

Reference: Euan A. S. Scott, Eleni Mitoudi Vagourdi, Mats Johnsson, Vanessa Cascos, Filbin John, Dave Pickup, Alan V. Chadwick, Hania Djani, Eric Bousquet, Weiguo Zhang, P. Shiv Halasyamani, Emma E. McCabe, Chem. Mater. (2022) 34 9775 - 9785
DOI: 10.1021/acs.chemmater.2c02745
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁ab (#29) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.43170 5.43130 16.34800 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pc'a'2₁ (#29.103) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'2 (7.4.23)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.00000	0.98000	0.74800	4	m_x,m_y,m_z	0.7(2)	-2.37(1)	0.0	2.47

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.98000	0.74800	m_x,m_y,m_z	0.70000	-2.37000
2	0.50000	0.02000	0.25200	m_x,-m_y,-m_z	0.70000	2.37000
3	0.50000	0.52000	0.74800	m_x,-m_y,m_z	0.70000	2.37000
4	0.00000	0.48000	0.25200	m_x,m_y,-m_z	0.70000	-2.37000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2	1	1	primary	3

Comments:

NPD
The relative sign of the my and mz components of the Co moment have been inferred from the figures in the article
The collinear model with the FM component mz being null is also a possible solution, as the improvement of the fit with the inclusion of a non-zero mz is marginal.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Bi2CoO2F4 (#0.1152)

Bi₂CoO₂F₄ (#0.1152)