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+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
3	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	-x,-y,z,-1	2'₀₀₁
4	-x,-y,-z,-1	-1'

Reference: L. Lander, M. Reynaud, J. Rodriguez-Carvajal, J.-M. Tarascon and G. Rousse, Inorganic Chemistry (2016) 55 11760-11769.
DOI: 10.1021/acs.inorgchem.6b01844
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pbca (#61)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 12 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
9.269688 9.200879 13.669522 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c (#14.77) (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: 2'/m (5.3.14)
    [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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.86350	0.60240	0.37630	4	m_x,m_y,m_z	2.70(5)	1.27(8)	0.0	2.98
Fe1_2	Fe	0.13650	0.10240	0.12370	4	m_x,m_y,m_z	-2.7	-1.27	0.0	2.98

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Li1_1	Li	0.48900	0.71200	0.35510	4
Li1_2	Li	0.51100	0.21200	0.14490	4
Li2_1	Li	0.74700	0.56050	0.62360	4
Li2_2	Li	0.25300	0.06050	0.87640	4
S1_1	S	0.66000	0.81290	0.51080	4
S1_2	S	0.34000	0.31290	0.98920	4
S2_1	S	0.57770	0.42500	0.27340	4
S2_2	S	0.42230	0.92500	0.22660	4
O1_1	O	0.50100	0.80040	0.51980	4
O1_2	O	0.49900	0.30040	0.98020	4
O2_1	O	0.71070	0.96660	0.49970	4
O2_2	O	0.28930	0.46660	0.00030	4
O3_1	O	0.68720	0.72870	0.41930	4
O3_2	O	0.31280	0.22870	0.08070	4
O4_1	O	0.74550	0.74110	0.59040	4
O4_2	O	0.25450	0.24110	0.90960	4
O5_1	O	0.48470	0.50030	0.34700	4
O5_2	O	0.51530	0.00030	0.15300	4
O6_1	O	0.53260	0.46430	0.17200	4
O6_2	O	0.46740	0.96430	0.32800	4
O7_1	O	0.56840	0.26330	0.27860	4
O7_2	O	0.43160	0.76330	0.22140	4
O8_1	O	0.72940	0.47750	0.27800	4
O8_2	O	0.27060	0.97750	0.22200	4

[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 Fe1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.86350	0.60240	0.37630	m_x,m_y,m_z	2.70000	1.27000
2	0.36350	0.60240	0.12370	-m_x,-m_y,m_z	-2.70000	-1.27000
3	0.63650	0.39760	0.87630	m_x,m_y,-m_z	2.70000	1.27000
4	0.13650	0.39760	0.62370	-m_x,-m_y,-m_z	-2.70000	-1.27000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.13650	0.10240	0.12370	m_x,m_y,m_z	-2.70000	-1.27000
2	0.63650	0.10240	0.37630	-m_x,-m_y,m_z	2.70000	1.27000
3	0.36350	0.89760	0.62370	m_x,m_y,-m_z	-2.70000	-1.27000
4	0.86350	0.89760	0.87630	-m_x,-m_y,-m_z	2.70000	1.27000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Li1_1:

Atom	x	y	z
1	0.48900	0.71200	0.35510
2	0.98900	0.71200	0.14490
3	0.01100	0.28800	0.85510
4	0.51100	0.28800	0.64490

Set of atoms in the unit cell related by symmetry with the atom Li1_2:

Atom	x	y	z
1	0.51100	0.21200	0.14490
2	0.01100	0.21200	0.35510
3	0.98900	0.78800	0.64490
4	0.48900	0.78800	0.85510

Set of atoms in the unit cell related by symmetry with the atom Li2_1:

Atom	x	y	z
1	0.74700	0.56050	0.62360
2	0.24700	0.56050	0.87640
3	0.75300	0.43950	0.12360
4	0.25300	0.43950	0.37640

Set of atoms in the unit cell related by symmetry with the atom Li2_2:

Atom	x	y	z
1	0.25300	0.06050	0.87640
2	0.75300	0.06050	0.62360
3	0.24700	0.93950	0.37640
4	0.74700	0.93950	0.12360

Set of atoms in the unit cell related by symmetry with the atom S1_1:

Atom	x	y	z
1	0.66000	0.81290	0.51080
2	0.16000	0.81290	0.98920
3	0.84000	0.18710	0.01080
4	0.34000	0.18710	0.48920

Set of atoms in the unit cell related by symmetry with the atom S1_2:

Atom	x	y	z
1	0.34000	0.31290	0.98920
2	0.84000	0.31290	0.51080
3	0.16000	0.68710	0.48920
4	0.66000	0.68710	0.01080

Set of atoms in the unit cell related by symmetry with the atom S2_1:

Atom	x	y	z
1	0.57770	0.42500	0.27340
2	0.07770	0.42500	0.22660
3	0.92230	0.57500	0.77340
4	0.42230	0.57500	0.72660

Set of atoms in the unit cell related by symmetry with the atom S2_2:

Atom	x	y	z
1	0.42230	0.92500	0.22660
2	0.92230	0.92500	0.27340
3	0.07770	0.07500	0.72660
4	0.57770	0.07500	0.77340

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

Atom	x	y	z
1	0.50100	0.80040	0.51980
2	0.00100	0.80040	0.98020
3	0.99900	0.19960	0.01980
4	0.49900	0.19960	0.48020

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

Atom	x	y	z
1	0.49900	0.30040	0.98020
2	0.99900	0.30040	0.51980
3	0.00100	0.69960	0.48020
4	0.50100	0.69960	0.01980

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.71070	0.96660	0.49970
2	0.21070	0.96660	0.00030
3	0.78930	0.03340	0.99970
4	0.28930	0.03340	0.50030

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.28930	0.46660	0.00030
2	0.78930	0.46660	0.49970
3	0.21070	0.53340	0.50030
4	0.71070	0.53340	0.99970

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.68720	0.72870	0.41930
2	0.18720	0.72870	0.08070
3	0.81280	0.27130	0.91930
4	0.31280	0.27130	0.58070

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.31280	0.22870	0.08070
2	0.81280	0.22870	0.41930
3	0.18720	0.77130	0.58070
4	0.68720	0.77130	0.91930

Set of atoms in the unit cell related by symmetry with the atom O4_1:

Atom	x	y	z
1	0.74550	0.74110	0.59040
2	0.24550	0.74110	0.90960
3	0.75450	0.25890	0.09040
4	0.25450	0.25890	0.40960

Set of atoms in the unit cell related by symmetry with the atom O4_2:

Atom	x	y	z
1	0.25450	0.24110	0.90960
2	0.75450	0.24110	0.59040
3	0.24550	0.75890	0.40960
4	0.74550	0.75890	0.09040

Set of atoms in the unit cell related by symmetry with the atom O5_1:

Atom	x	y	z
1	0.48470	0.50030	0.34700
2	0.98470	0.50030	0.15300
3	0.01530	0.49970	0.84700
4	0.51530	0.49970	0.65300

Set of atoms in the unit cell related by symmetry with the atom O5_2:

Atom	x	y	z
1	0.51530	0.00030	0.15300
2	0.01530	0.00030	0.34700
3	0.98470	0.99970	0.65300
4	0.48470	0.99970	0.84700

Set of atoms in the unit cell related by symmetry with the atom O6_1:

Atom	x	y	z
1	0.53260	0.46430	0.17200
2	0.03260	0.46430	0.32800
3	0.96740	0.53570	0.67200
4	0.46740	0.53570	0.82800

Set of atoms in the unit cell related by symmetry with the atom O6_2:

Atom	x	y	z
1	0.46740	0.96430	0.32800
2	0.96740	0.96430	0.17200
3	0.03260	0.03570	0.82800
4	0.53260	0.03570	0.67200

Set of atoms in the unit cell related by symmetry with the atom O7_1:

Atom	x	y	z
1	0.56840	0.26330	0.27860
2	0.06840	0.26330	0.22140
3	0.93160	0.73670	0.77860
4	0.43160	0.73670	0.72140

Set of atoms in the unit cell related by symmetry with the atom O7_2:

Atom	x	y	z
1	0.43160	0.76330	0.22140
2	0.93160	0.76330	0.27860
3	0.06840	0.23670	0.72140
4	0.56840	0.23670	0.77860

Set of atoms in the unit cell related by symmetry with the atom O8_1:

Atom	x	y	z
1	0.72940	0.47750	0.27800
2	0.22940	0.47750	0.22200
3	0.77060	0.52250	0.77800
4	0.27060	0.52250	0.72200

Set of atoms in the unit cell related by symmetry with the atom O8_2:

Atom	x	y	z
1	0.27060	0.97750	0.22200
2	0.77060	0.97750	0.27800
3	0.22940	0.02250	0.72200
4	0.72940	0.02250	0.77800

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.86350	0.60240	0.37630	4	m_x,m_y,m_z	2.70(5)	1.27(8)	0.0	2.98
Fe1_2	Fe	0.13650	0.10240	0.12370	4	m_x,m_y,m_z	-2.7	-1.27	0.0	2.98

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3-	1	1	primary	3
mGM4-	1	1	primary	3

Comments:

NPD
Positional structure from a 30K measurement

Comments (symmetry):

1k magnetic structure
2 primary irreps
The relative sign between the x and y moment components is arbitrary. The domain related configuration has opposite y components and is the one shown in the figure of the original reference.

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

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