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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Mn2	Mn	0.50000	0.00000	0.00000	0.184	2
O1	O	0.396	0.375	0.930	1.	4
O2	O	0.296	0.290	0.572	1.	4
O3	O	0.871	0.421	0.736	1.	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.04000	0.01200	0.81600	m_x,m_y,m_z	3.31000	2.21000
2	0.46000	0.51200	0.68400	-m_x,m_y,-m_z	-3.31000	-2.21000
3	0.96000	0.98800	0.18400	m_x,m_y,m_z	3.31000	2.21000
4	0.54000	0.48800	0.31600	-m_x,m_y,-m_z	-3.31000	-2.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.73700	0.00000	1.00500
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-0.73700	0.00000	-1.00500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.36800	0.00000	0.50300
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.36800	0.00000	-0.50300

Atom	x	y	z
1	0.50000	0.00000	0.00000
2	0.00000	0.50000	0.50000

Atom	x	y	z
1	0.39600	0.37500	0.93000
2	0.10400	0.87500	0.57000
3	0.60400	0.62500	0.07000
4	0.89600	0.12500	0.43000

Atom	x	y	z
1	0.29600	0.29000	0.57200
2	0.20400	0.79000	0.92800
3	0.70400	0.71000	0.42800
4	0.79600	0.21000	0.07200

Atom	x	y	z
1	0.87100	0.42100	0.73600
2	0.62900	0.92100	0.76400
3	0.12900	0.57900	0.26400
4	0.37100	0.07900	0.23600

Reference: E. Solana-Madruga, K.N. Alharbi, M. Herz, P. Manuel and J.P. Attfield, Chemical Communications (2020) 56 12574-12577.
DOI: 10.1039/d0cc04756b
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/n (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 42 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.2147 5.3608 7.6211 90.00 89.99 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Mn1	Mn	0.040	0.012	0.816	1.	4	m_x,m_y,m_z	3.31(3)	2.21(3)	3.98
Ni1	Ni	0.50000	0.00000	0.00000	0.816	2	m_x,m_y,m_z	0.737(5)	1.005(8)	1.25
Re1	Re	0.50000	0.00000	0.50000	1.	2	m_x,m_y,m_z	0.368	0.503	0.62

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.04000	0.01200	0.81600	m_x,m_y,m_z	3.31000	2.21000
2	0.46000	0.51200	0.68400	-m_x,m_y,-m_z	-3.31000	-2.21000
3	0.96000	0.98800	0.18400	m_x,m_y,m_z	3.31000	2.21000
4	0.54000	0.48800	0.31600	-m_x,m_y,-m_z	-3.31000	-2.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.73700	0.00000	1.00500
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-0.73700	0.00000	-1.00500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.36800	0.00000	0.50300
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-0.36800	0.00000	-0.50300

[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	9

Comments:

NPD
Position structure, except cell parameters, from a measurement at 150K
Small Mn occupancy at Ni site
Magnetic order below 80K.
Non-standard parent setting P2_1/n
weak FM along b

Comments (symmetry):

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

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

Mn2NiReO6 (#0.510)

Mn₂NiReO₆ (#0.510)