MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

a	b	c
1	0	0	a_p
0	1	0	b_p
0	0	1	c_p

origin shift
0	a_p
0	b_p
0	c_p

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Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,-1	{ -1' \| 0 }
6	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
7	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

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Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,-z,+1	2₀₁₀
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,-1	-1'
6	-x,y,z,-1	m'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni	Ni2+	0.86150	0.60290	0.37800	8	m_x,m_y,m_z	0.0	0.0	2.15(12)	2.15

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Li1	Li	0.46700	0.71900	0.37500	8
Li2	Li	0.72400	0.54000	0.62600	8
S1	S	0.66000	0.81200	0.50800	8
O11	O	0.50100	0.80000	0.52330	8
O12	O	0.70400	0.96900	0.49400	8
O13	O	0.68820	0.72840	0.41690	8
O14	O	0.74260	0.75600	0.59460	8
S2	S	0.57600	0.43100	0.27400	8
O21	O	0.48240	0.49650	0.34760	8
O22	O	0.52400	0.46390	0.17130	8
O23	O	0.57360	0.26470	0.27790	8
O24	O	0.72790	0.48800	0.27930	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 Ni:

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.86150	0.60290	0.37800	m_x,m_y,m_z	2.15000
2	0.36150	0.89710	0.62200	m_x,-m_y,-m_z	-2.15000
3	0.13850	0.10290	0.12200	-m_x,m_y,-m_z	-2.15000
4	0.63850	0.39710	0.87800	-m_x,-m_y,m_z	2.15000
5	0.13850	0.39710	0.62200	-m_x,-m_y,-m_z	-2.15000
6	0.63850	0.10290	0.37800	-m_x,m_y,m_z	2.15000
7	0.86150	0.89710	0.87800	m_x,-m_y,m_z	2.15000
8	0.36150	0.60290	0.12200	m_x,m_y,-m_z	-2.15000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Li1:

Atom	x	y	z
1	0.46700	0.71900	0.37500
2	0.96700	0.78100	0.62500
3	0.53300	0.21900	0.12500
4	0.03300	0.28100	0.87500
5	0.53300	0.28100	0.62500
6	0.03300	0.21900	0.37500
7	0.46700	0.78100	0.87500
8	0.96700	0.71900	0.12500

Set of atoms in the unit cell related by symmetry with the atom Li2:

Atom	x	y	z
1	0.72400	0.54000	0.62600
2	0.22400	0.96000	0.37400
3	0.27600	0.04000	0.87400
4	0.77600	0.46000	0.12600
5	0.27600	0.46000	0.37400
6	0.77600	0.04000	0.62600
7	0.72400	0.96000	0.12600
8	0.22400	0.54000	0.87400

Set of atoms in the unit cell related by symmetry with the atom S1:

Atom	x	y	z
1	0.66000	0.81200	0.50800
2	0.16000	0.68800	0.49200
3	0.34000	0.31200	0.99200
4	0.84000	0.18800	0.00800
5	0.34000	0.18800	0.49200
6	0.84000	0.31200	0.50800
7	0.66000	0.68800	0.00800
8	0.16000	0.81200	0.99200

Set of atoms in the unit cell related by symmetry with the atom O11:

Atom	x	y	z
1	0.50100	0.80000	0.52330
2	0.00100	0.70000	0.47670
3	0.49900	0.30000	0.97670
4	0.99900	0.20000	0.02330
5	0.49900	0.20000	0.47670
6	0.99900	0.30000	0.52330
7	0.50100	0.70000	0.02330
8	0.00100	0.80000	0.97670

Set of atoms in the unit cell related by symmetry with the atom O12:

Atom	x	y	z
1	0.70400	0.96900	0.49400
2	0.20400	0.53100	0.50600
3	0.29600	0.46900	0.00600
4	0.79600	0.03100	0.99400
5	0.29600	0.03100	0.50600
6	0.79600	0.46900	0.49400
7	0.70400	0.53100	0.99400
8	0.20400	0.96900	0.00600

Set of atoms in the unit cell related by symmetry with the atom O13:

Atom	x	y	z
1	0.68820	0.72840	0.41690
2	0.18820	0.77160	0.58310
3	0.31180	0.22840	0.08310
4	0.81180	0.27160	0.91690
5	0.31180	0.27160	0.58310
6	0.81180	0.22840	0.41690
7	0.68820	0.77160	0.91690
8	0.18820	0.72840	0.08310

Set of atoms in the unit cell related by symmetry with the atom O14:

Atom	x	y	z
1	0.74260	0.75600	0.59460
2	0.24260	0.74400	0.40540
3	0.25740	0.25600	0.90540
4	0.75740	0.24400	0.09460
5	0.25740	0.24400	0.40540
6	0.75740	0.25600	0.59460
7	0.74260	0.74400	0.09460
8	0.24260	0.75600	0.90540

Set of atoms in the unit cell related by symmetry with the atom S2:

Atom	x	y	z
1	0.57600	0.43100	0.27400
2	0.07600	0.06900	0.72600
3	0.42400	0.93100	0.22600
4	0.92400	0.56900	0.77400
5	0.42400	0.56900	0.72600
6	0.92400	0.93100	0.27400
7	0.57600	0.06900	0.77400
8	0.07600	0.43100	0.22600

Set of atoms in the unit cell related by symmetry with the atom O21:

Atom	x	y	z
1	0.48240	0.49650	0.34760
2	0.98240	0.00350	0.65240
3	0.51760	0.99650	0.15240
4	0.01760	0.50350	0.84760
5	0.51760	0.50350	0.65240
6	0.01760	0.99650	0.34760
7	0.48240	0.00350	0.84760
8	0.98240	0.49650	0.15240

Set of atoms in the unit cell related by symmetry with the atom O22:

Atom	x	y	z
1	0.52400	0.46390	0.17130
2	0.02400	0.03610	0.82870
3	0.47600	0.96390	0.32870
4	0.97600	0.53610	0.67130
5	0.47600	0.53610	0.82870
6	0.97600	0.96390	0.17130
7	0.52400	0.03610	0.67130
8	0.02400	0.46390	0.32870

Set of atoms in the unit cell related by symmetry with the atom O23:

Atom	x	y	z
1	0.57360	0.26470	0.27790
2	0.07360	0.23530	0.72210
3	0.42640	0.76470	0.22210
4	0.92640	0.73530	0.77790
5	0.42640	0.73530	0.72210
6	0.92640	0.76470	0.27790
7	0.57360	0.23530	0.77790
8	0.07360	0.26470	0.22210

Set of atoms in the unit cell related by symmetry with the atom O24:

Atom	x	y	z
1	0.72790	0.48800	0.27930
2	0.22790	0.01200	0.72070
3	0.27210	0.98800	0.22070
4	0.77210	0.51200	0.77930
5	0.27210	0.51200	0.72070
6	0.77210	0.98800	0.27930
7	0.72790	0.01200	0.77930
8	0.22790	0.48800	0.22070

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni	Ni2+	0.86150	0.60290	0.37800	8	m_x,m_y,m_z	0.0	0.0	2.15(12)	2.15

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

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

Li₂Ni(SO₄)₂ (#0.71)

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

Li2Ni(SO4)2 (#0.71)

Li₂Ni(SO₄)₂ (#0.71)