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	{ m₀₁₀ \| 1/2 1/2 0 }
4	x,y+1/2,-z,+1	{ m₀₀₁ \| 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	m₀₁₀
4	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Bi1	Bi	0.03100	0.50000	0.58030	4
Bi2	Bi	0.03700	0.00600	0.07960	4
F1	F	0.25100	0.21200	0.28400	4
F2	F	0.97200	0.48600	0.13020	4
F3	F	0.98900	0.52400	0.37310	4
F4	F	0.34500	0.69500	0.24970	4
O1	O	0.28200	0.24700	0.99900	4
O2	O	0.27800	0.75300	0.50820	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.04000	0.50500	0.24270	m_x,m_y,m_z	1.10000	0.70000
2	0.54000	0.49500	0.75730	m_x,-m_y,-m_z	1.10000	-0.70000
3	0.54000	0.99500	0.24270	-m_x,m_y,-m_z	-1.10000	-0.70000
4	0.04000	0.00500	0.75730	-m_x,-m_y,m_z	-1.10000	0.70000

Atom	x	y	z
1	0.03100	0.50000	0.58030
2	0.53100	0.50000	0.41970
3	0.53100	0.00000	0.58030
4	0.03100	0.00000	0.41970

Atom	x	y	z
1	0.03700	0.00600	0.07960
2	0.53700	0.99400	0.92040
3	0.53700	0.49400	0.07960
4	0.03700	0.50600	0.92040

Atom	x	y	z
1	0.25100	0.21200	0.28400
2	0.75100	0.78800	0.71600
3	0.75100	0.28800	0.28400
4	0.25100	0.71200	0.71600

Atom	x	y	z
1	0.97200	0.48600	0.13020
2	0.47200	0.51400	0.86980
3	0.47200	0.01400	0.13020
4	0.97200	0.98600	0.86980

Atom	x	y	z
1	0.98900	0.52400	0.37310
2	0.48900	0.47600	0.62690
3	0.48900	0.97600	0.37310
4	0.98900	0.02400	0.62690

Atom	x	y	z
1	0.34500	0.69500	0.24970
2	0.84500	0.30500	0.75030
3	0.84500	0.80500	0.24970
4	0.34500	0.19500	0.75030

Atom	x	y	z
1	0.28200	0.24700	0.99900
2	0.78200	0.75300	0.00100
3	0.78200	0.25300	0.99900
4	0.28200	0.74700	0.00100

Atom	x	y	z
1	0.27800	0.75300	0.50820
2	0.77800	0.24700	0.49180
3	0.77800	0.74700	0.50820
4	0.27800	0.25300	0.49180

Reference: Olivier Mentre, Miguel A. Juarez-Rosete, Marie Colmont, Clemens Ritter, François Fauth, Mathieu Duttine, Marielle Huve, Christine Terryn, Victor Duffort, Ángel M. Arevalo-Lopez, Chem. Mater. (2022) 34 5706 - 5716
DOI: 10.1021/acs.chemmater.2c01213
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)

Transition Temperature: 45 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.41400 5.41370 16.03990 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pca2₁ (#29.99) (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: mm2.1 (7.1.20)
    [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\|
Ni1	Ni	0.04000	0.50500	0.24270	4	m_x,m_y,m_z	1.1(1)	0.0	0.7(2)	1.30

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.04000	0.50500	0.24270	m_x,m_y,m_z	1.10000	0.70000
2	0.54000	0.49500	0.75730	m_x,-m_y,-m_z	1.10000	-0.70000
3	0.54000	0.99500	0.24270	-m_x,m_y,-m_z	-1.10000	-0.70000
4	0.04000	0.00500	0.75730	-m_x,-m_y,m_z	-1.10000	0.70000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1	1	1	primary	3

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
The MSG does not allow any FM component along b as a secondary effect.

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https://www.cryst.ehu.es

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

Bi2NiO2F4 (#0.1153)

Bi₂NiO₂F₄ (#0.1153)