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	{ m₀₁₀ \| 1/2 0 0 }
3	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
4	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,-y,z,-1	2'₀₀₁
4	-x,y,z,-1	m'₁₀₀

Reference: Y Z.-G., P. Schobinger-Papamantellos, S.-Y. Mao, C. Ritter, E. Suard, M. Sato and H. Schmid, Ferroelectrics (1997) 204 83-95.
DOI: 10.1080/00150199708222190
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pca2₁ (#29)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 9 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
8.5057(2) 8.4931(1) 12.0274(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pc'a2₁' (#29.101) (standard setting)
    [View symmetry operations]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm2' (7.3.22)
    [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\|
Ni1	Ni	0.75410(74)	0.2490(22)	0.2791(7)	4	m_x,m_y,m_z	1.65	0.0	1.65
Ni2	Ni	0.4865(16)	0.5276(10)	0.5570(13)	4	m_x,m_y,m_z	0.0	0.79	0.79
Ni3	Ni	-0.0188(16)	0.0349(11)	0.5563(13)	4	m_x,m_y,m_z	0.0	-0.79	0.79

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cl1	Cl	0.79245(71)	0.2533(22)	0.5731	4
B1	B	0.5111(20)	0.4986(18)	0.3092(19)	4
B2	B	0.2562(12)	0.2462(25)	0.5525(10)	4
B3	B	0.0017(21)	-0.0067(21)	0.3037(19)	4
B4	B	0.4480(11)	0.2505(24)	0.4087(11)	4
B5	B	0.2479(22)	0.4013(23)	0.2236(20)	4
B6	B	0.9052(14)	0.7478(26)	0.8770(13)	4
B7	B	0.7506(23)	0.8995(23)	0.7214(19)	4
O1	O	0.23490	0.2537(32)	0.2938(12)	4
O2	O	0.5432(24)	0.3267(22)	0.32478(16)	4
O3	O	0.3790(22)	0.3322(18)	0.4894(16)	4
O4	O	0.9576(23)	0.1592(20)	0.3230(16)	4
O5	O	0.3132(18)	0.3681(18)	0.1202(16)	4
O6	O	0.1632(23)	0.9713(20)	0.2863(15)	4
O7	O	0.1286(21)	0.1693(19)	0.4804(16)	4
O8	O	0.3297(21)	0.5215(19)	0.2888(15)	4
O9	O	0.1794(18)	0.1154(17)	0.1207(14)	4
O10	O	0.9508(23)	0.5884(18)	0.8999(16)	4
O11	O	0.5491(22)	0.9139(18)	0.91014(17)	4
O12	O	0.9125(23)	0.5483(17)	0.7030(16)	4
O13	O	0.5904(22)	0.9349(18)	0.7044(15)	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 Ni1:

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.75410	0.24900	0.27910	m_x,m_y,m_z	1.65000
2	0.25410	0.75100	0.27910	-m_x,m_y,-m_z	-1.65000
3	0.24590	0.75100	0.77910	m_x,m_y,-m_z	1.65000
4	0.74590	0.24900	0.77910	-m_x,m_y,m_z	-1.65000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni2:

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.48650	0.52760	0.55700	m_x,m_y,m_z	0.79000
2	0.98650	0.47240	0.55700	-m_x,m_y,-m_z	0.79000
3	0.51350	0.47240	0.05700	m_x,m_y,-m_z	0.79000
4	0.01350	0.52760	0.05700	-m_x,m_y,m_z	0.79000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni3:

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.98120	0.03490	0.55630	m_x,m_y,m_z	-0.79000
2	0.48120	0.96510	0.55630	-m_x,m_y,-m_z	-0.79000
3	0.01880	0.96510	0.05630	m_x,m_y,-m_z	-0.79000
4	0.51880	0.03490	0.05630	-m_x,m_y,m_z	-0.79000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cl1:

Atom	x	y	z
1	0.79245	0.25330	0.57310
2	0.29245	0.74670	0.57310
3	0.20755	0.74670	0.07310
4	0.70755	0.25330	0.07310

Set of atoms in the unit cell related by symmetry with the atom B1:

Atom	x	y	z
1	0.51110	0.49860	0.30920
2	0.01110	0.50140	0.30920
3	0.48890	0.50140	0.80920
4	0.98890	0.49860	0.80920

Set of atoms in the unit cell related by symmetry with the atom B2:

Atom	x	y	z
1	0.25620	0.24620	0.55250
2	0.75620	0.75380	0.55250
3	0.74380	0.75380	0.05250
4	0.24380	0.24620	0.05250

Set of atoms in the unit cell related by symmetry with the atom B3:

Atom	x	y	z
1	0.00170	0.99330	0.30370
2	0.50170	0.00670	0.30370
3	0.99830	0.00670	0.80370
4	0.49830	0.99330	0.80370

Set of atoms in the unit cell related by symmetry with the atom B4:

Atom	x	y	z
1	0.44800	0.25050	0.40870
2	0.94800	0.74950	0.40870
3	0.55200	0.74950	0.90870
4	0.05200	0.25050	0.90870

Set of atoms in the unit cell related by symmetry with the atom B5:

Atom	x	y	z
1	0.24790	0.40130	0.22360
2	0.74790	0.59870	0.22360
3	0.75210	0.59870	0.72360
4	0.25210	0.40130	0.72360

Set of atoms in the unit cell related by symmetry with the atom B6:

Atom	x	y	z
1	0.90520	0.74780	0.87700
2	0.40520	0.25220	0.87700
3	0.09480	0.25220	0.37700
4	0.59480	0.74780	0.37700

Set of atoms in the unit cell related by symmetry with the atom B7:

Atom	x	y	z
1	0.75060	0.89950	0.72140
2	0.25060	0.10050	0.72140
3	0.24940	0.10050	0.22140
4	0.74940	0.89950	0.22140

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.23490	0.25370	0.29380
2	0.73490	0.74630	0.29380
3	0.76510	0.74630	0.79380
4	0.26510	0.25370	0.79380

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.54320	0.32670	0.32478
2	0.04320	0.67330	0.32478
3	0.45680	0.67330	0.82478
4	0.95680	0.32670	0.82478

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.37900	0.33220	0.48940
2	0.87900	0.66780	0.48940
3	0.62100	0.66780	0.98940
4	0.12100	0.33220	0.98940

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.95760	0.15920	0.32300
2	0.45760	0.84080	0.32300
3	0.04240	0.84080	0.82300
4	0.54240	0.15920	0.82300

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.31320	0.36810	0.12020
2	0.81320	0.63190	0.12020
3	0.68680	0.63190	0.62020
4	0.18680	0.36810	0.62020

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.16320	0.97130	0.28630
2	0.66320	0.02870	0.28630
3	0.83680	0.02870	0.78630
4	0.33680	0.97130	0.78630

Set of atoms in the unit cell related by symmetry with the atom O7:

Atom	x	y	z
1	0.12860	0.16930	0.48040
2	0.62860	0.83070	0.48040
3	0.87140	0.83070	0.98040
4	0.37140	0.16930	0.98040

Set of atoms in the unit cell related by symmetry with the atom O8:

Atom	x	y	z
1	0.32970	0.52150	0.28880
2	0.82970	0.47850	0.28880
3	0.67030	0.47850	0.78880
4	0.17030	0.52150	0.78880

Set of atoms in the unit cell related by symmetry with the atom O9:

Atom	x	y	z
1	0.17940	0.11540	0.12070
2	0.67940	0.88460	0.12070
3	0.82060	0.88460	0.62070
4	0.32060	0.11540	0.62070

Set of atoms in the unit cell related by symmetry with the atom O10:

Atom	x	y	z
1	0.95080	0.58840	0.89990
2	0.45080	0.41160	0.89990
3	0.04920	0.41160	0.39990
4	0.54920	0.58840	0.39990

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

Atom	x	y	z
1	0.54910	0.91390	0.91014
2	0.04910	0.08610	0.91014
3	0.45090	0.08610	0.41014
4	0.95090	0.91390	0.41014

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

Atom	x	y	z
1	0.91250	0.54830	0.70300
2	0.41250	0.45170	0.70300
3	0.08750	0.45170	0.20300
4	0.58750	0.54830	0.20300

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

Atom	x	y	z
1	0.59040	0.93490	0.70440
2	0.09040	0.06510	0.70440
3	0.40960	0.06510	0.20440
4	0.90960	0.93490	0.20440

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	\|M\|
Ni1	Ni	0.75410(74)	0.2490(22)	0.2791(7)	4	m_x,m_y,m_z	1.65	0.0	1.65
Ni2	Ni	0.4865(16)	0.5276(10)	0.5570(13)	4	m_x,m_y,m_z	0.0	0.79	0.79
Ni3	Ni	-0.0188(16)	0.0349(11)	0.5563(13)	4	m_x,m_y,m_z	0.0	-0.79	0.79

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

Active Irreps:

Irrep decomposition via

Comments:

NPD
Ferroelectric. Type I multiferroic.
it belongs to the family of boracites, the first compounds identified as multiferroics
The Ni1 moment has opposite relative direction with respect to those of Ni2 and Ni3 in Table IV and in Figure 3 of the reference. Here the relative signs in the Table have been taken.
The atomic positions are from a measurement at 20K.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active.
weak FM along b. According to the reported structure the observed weak FM can be considered a ferrimagnetic effect.
High-temperature parent structure above 610K has F-43c space group.
Switching between ferroelectric domains with opposite polarization implies a 90¼ rotation of the weak FM component.

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

Ni3B7O13Cl (#0.133)

Ni₃B₇O₁₃Cl (#0.133)