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,-2x+y,-z,-1	{ 2'₀₁₀ \| 0 }
3	x,2x-y,-z+1/2,-1	{ 2'₁₁₀ \| 0 0 1/2 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
(1/2,0,0)' + set click here to show and hide
5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x+1/2,-2x+y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
7	x+1/2,2x-y,-z+1/2,+1	{ 2₁₁₀ \| 1/2 0 1/2 }
8	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
4	-x,-y,z,+1	2₀₀₁
6	-x,-2x+y,-z,+1	2₀₁₀
7	x,2x-y,-z,+1	2₁₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-2x+y,-z,-1	2'₀₁₀
8	x,2x-y,-z,-1	2'₁₁₀

Reference: A. M. Samarakoon, Q. Chen, H. Zhou,, V. O. Garlea, Phys. Rev. B (2021) 104 184415-1 - 184415-11
DOI: 10.1103/PhysRevB.104.184415
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃22 (#182)
Propagation vector: k1 (1/2, 0, 0)

Transition Temperature: 25 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
10.5174 5.2587 11.1699 90.0000 90.0000 120.000
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_C2₁2₁2₁ (#19.29) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,b,c;1/4,1/4,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 222.1' (6.2.18)
    [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]

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.00000	0.00000	0.25000	1.00000	4	0,m_y,m_z	0.0	2.07(7)	0.5(2)	2.13
Co2	Co	0.16667	0.66667	0.75000	1.00000	4	0,m_y,m_z	0.0	-1.95(10)	0.5(2)	2.01

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Te1	Te	0.16667	0.66667	0.25000	1.00000	4
O1_1	O	0.32160	0.97480	0.34520	1.00000	8
O1_2	O	0.51260	0.66840	0.34520	1.00000	8
O1_3	O	0.16580	0.35680	0.34520	1.00000	8
Na1_1	Na	0.12000	0.65000	0.97400	0.093	8
Na1_2	Na	0.67500	0.59000	0.97400	0.093	8
Na1_3	Na	0.20500	0.76000	0.97400	0.093	8
Na2_1	Na	0.00000	0.00000	0.00000	0.370	4
Na3_1	Na	0.35100	0.06600	0.99400	0.258	8
Na3_2	Na	0.96700	0.63600	0.99400	0.258	8
Na3_3	Na	0.68200	0.29800	0.99400	0.258	8

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	0,m_y,m_z	0.00000	2.07000	0.50000
2	0.00000	0.00000	0.75000	0,-m_y,m_z	0.00000	-2.07000	0.50000
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.00000	0.25000	0,-m_y,-m_z	0.00000	-2.07000	-0.50000
4	0.50000	0.00000	0.75000	0,m_y,-m_z	0.00000	2.07000	-0.50000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16667	0.66667	0.75000	0,m_y,m_z	0.00000	-1.95000	0.50000
2	0.83333	0.33333	0.25000	0,-m_y,m_z	0.00000	1.95000	0.50000
(1/2,0,0)' + set click here to show and hide
3	0.66667	0.66667	0.75000	0,-m_y,-m_z	0.00000	1.95000	-0.50000
4	0.33333	0.33333	0.25000	0,m_y,-m_z	0.00000	-1.95000	-0.50000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Te1:

Atom	x	y	z
1	0.16667	0.66667	0.25000
2	0.83333	0.33333	0.75000
(1/2,0,0)' + set click here to show and hide
3	0.66667	0.66667	0.25000
4	0.33333	0.33333	0.75000

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.32160	0.97480	0.34520
2	0.67840	0.33160	0.65480
3	0.32160	0.66840	0.15480
4	0.67840	0.02520	0.84520
(1/2,0,0)' + set click here to show and hide
5	0.82160	0.97480	0.34520
6	0.17840	0.33160	0.65480
7	0.82160	0.66840	0.15480
8	0.17840	0.02520	0.84520

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.51260	0.66840	0.34520
2	0.48740	0.64320	0.65480
3	0.51260	0.35680	0.15480
4	0.48740	0.33160	0.84520
(1/2,0,0)' + set click here to show and hide
5	0.01260	0.66840	0.34520
6	0.98740	0.64320	0.65480
7	0.01260	0.35680	0.15480
8	0.98740	0.33160	0.84520

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.16580	0.35680	0.34520
2	0.83420	0.02520	0.65480
3	0.16580	0.97480	0.15480
4	0.83420	0.64320	0.84520
(1/2,0,0)' + set click here to show and hide
5	0.66580	0.35680	0.34520
6	0.33420	0.02520	0.65480
7	0.66580	0.97480	0.15480
8	0.33420	0.64320	0.84520

Set of atoms in the unit cell related by symmetry with the atom Na1_1:

Atom	x	y	z
1	0.12000	0.65000	0.97400
2	0.88000	0.41000	0.02600
3	0.12000	0.59000	0.52600
4	0.88000	0.35000	0.47400
(1/2,0,0)' + set click here to show and hide
5	0.62000	0.65000	0.97400
6	0.38000	0.41000	0.02600
7	0.62000	0.59000	0.52600
8	0.38000	0.35000	0.47400

Set of atoms in the unit cell related by symmetry with the atom Na1_2:

Atom	x	y	z
1	0.67500	0.59000	0.97400
2	0.32500	0.24000	0.02600
3	0.67500	0.76000	0.52600
4	0.32500	0.41000	0.47400
(1/2,0,0)' + set click here to show and hide
5	0.17500	0.59000	0.97400
6	0.82500	0.24000	0.02600
7	0.17500	0.76000	0.52600
8	0.82500	0.41000	0.47400

Set of atoms in the unit cell related by symmetry with the atom Na1_3:

Atom	x	y	z
1	0.20500	0.76000	0.97400
2	0.79500	0.35000	0.02600
3	0.20500	0.65000	0.52600
4	0.79500	0.24000	0.47400
(1/2,0,0)' + set click here to show and hide
5	0.70500	0.76000	0.97400
6	0.29500	0.35000	0.02600
7	0.70500	0.65000	0.52600
8	0.29500	0.24000	0.47400

Set of atoms in the unit cell related by symmetry with the atom Na2_1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.50000
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.00000	0.00000
4	0.50000	0.00000	0.50000

Set of atoms in the unit cell related by symmetry with the atom Na3_1:

Atom	x	y	z
1	0.35100	0.06600	0.99400
2	0.64900	0.36400	0.00600
3	0.35100	0.63600	0.50600
4	0.64900	0.93400	0.49400
(1/2,0,0)' + set click here to show and hide
5	0.85100	0.06600	0.99400
6	0.14900	0.36400	0.00600
7	0.85100	0.63600	0.50600
8	0.14900	0.93400	0.49400

Set of atoms in the unit cell related by symmetry with the atom Na3_2:

Atom	x	y	z
1	0.96700	0.63600	0.99400
2	0.03300	0.70200	0.00600
3	0.96700	0.29800	0.50600
4	0.03300	0.36400	0.49400
(1/2,0,0)' + set click here to show and hide
5	0.46700	0.63600	0.99400
6	0.53300	0.70200	0.00600
7	0.46700	0.29800	0.50600
8	0.53300	0.36400	0.49400

Set of atoms in the unit cell related by symmetry with the atom Na3_3:

Atom	x	y	z
1	0.68200	0.29800	0.99400
2	0.31800	0.93400	0.00600
3	0.68200	0.06600	0.50600
4	0.31800	0.70200	0.49400
(1/2,0,0)' + set click here to show and hide
5	0.18200	0.29800	0.99400
6	0.81800	0.93400	0.00600
7	0.18200	0.06600	0.50600
8	0.81800	0.70200	0.49400

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.00000	0.00000	0.25000	4	0,m_y,m_z	0.0	2.07(7)	0.5(2)	2.13
Co2	Co	0.16667	0.66667	0.75000	4	0,m_y,m_z	0.0	-1.95(10)	0.5(2)	2.01

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mM2	1	3	primary	4

Comments:

NPD
The refinment was performed on the pure magnetic scattering obtained by subtracting 50K from 4K data.
A systematic broadening for the magnetic reflections with l non-zero is observed. This was
described using an anisotropic microstrain broadening model.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
The magnetic symmetry allows for an out of plane mc component that has been ignored in previous reports.
This component is expected in the context of the Kitaev-type anisotropic bond-directional couplings model proposed for this system.
An unconstrained refinement of the small mc components of the two distinct Co positions was not possible, and they
were constrained to be equal.
The irrep has 3 k-vectors in its star. Multi-k arrangements involving more than one k-vector of the irrep, which can equally fit the data were not considered.

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

Na2Co2TeO6 (#1.645)

Na₂Co₂TeO₆ (#1.645)