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	{ 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 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sr1	Sr	0.97628	0.13260	0.16927	4
V1	V	0.51069	0.38331	0.18453	4
O1	O	0.50410	0.89720	0.93380	4
O2	O	0.49290	0.56040	0.06850	4
O3	O	0.26600	0.35760	0.28010	4
O4	O	0.74030	0.38760	0.29430	4
O5	O	0.55500	0.21150	0.07420	4
H1	H	0.54000	0.98600	0.99700	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25400	0.24300	0.49500	m_x,m_y,m_z	2.10000	2.10000	0.60000
2	0.75400	0.25700	0.50500	m_x,-m_y,-m_z	2.10000	-2.10000	-0.60000
3	0.74600	0.74300	0.00500	-m_x,m_y,-m_z	-2.10000	2.10000	-0.60000
4	0.24600	0.75700	0.99500	-m_x,-m_y,m_z	-2.10000	-2.10000	0.60000

Atom	x	y	z
1	0.97628	0.13260	0.16927
2	0.47628	0.36740	0.83073
3	0.02372	0.63260	0.33073
4	0.52372	0.86740	0.66927

Atom	x	y	z
1	0.51069	0.38331	0.18453
2	0.01069	0.11669	0.81547
3	0.48931	0.88331	0.31547
4	0.98931	0.61669	0.68453

Atom	x	y	z
1	0.50410	0.89720	0.93380
2	0.00410	0.60280	0.06620
3	0.49590	0.39720	0.56620
4	0.99590	0.10280	0.43380

Atom	x	y	z
1	0.49290	0.56040	0.06850
2	0.99290	0.93960	0.93150
3	0.50710	0.06040	0.43150
4	0.00710	0.43960	0.56850

Atom	x	y	z
1	0.26600	0.35760	0.28010
2	0.76600	0.14240	0.71990
3	0.73400	0.85760	0.21990
4	0.23400	0.64240	0.78010

Atom	x	y	z
1	0.74030	0.38760	0.29430
2	0.24030	0.11240	0.70570
3	0.25970	0.88760	0.20570
4	0.75970	0.61240	0.79430

Atom	x	y	z
1	0.55500	0.21150	0.07420
2	0.05500	0.28850	0.92580
3	0.44500	0.71150	0.42580
4	0.94500	0.78850	0.57420

Atom	x	y	z
1	0.54000	0.98600	0.99700
2	0.04000	0.51400	0.00300
3	0.46000	0.48600	0.50300
4	0.96000	0.01400	0.49700

Reference: L.D. Sanjeewa, V.O. Garlea, R.S. Fishman, M.A. McGuire, J. Xing, H. Cao, J.W. Kolis and A.S. Sefat, Inorganic Chemistry (2019) 59 1029-1037.
DOI: 10.1021/acs.inorgchem.9b02427
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁2₁2₁ (#19)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 10 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
6.01570 7.64500 9.29100 90.00 102.30 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁2₁2₁ (#19.25) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 222.1 (6.1.17)
    [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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.254	0.243	0.495	4	m_x,m_y,m_z	2.1(1)	2.1(1)	0.6(1)	2.94

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25400	0.24300	0.49500	m_x,m_y,m_z	2.10000	2.10000	0.60000
2	0.75400	0.25700	0.50500	m_x,-m_y,-m_z	2.10000	-2.10000	-0.60000
3	0.74600	0.74300	0.00500	-m_x,m_y,-m_z	-2.10000	2.10000	-0.60000
4	0.24600	0.75700	0.99500	-m_x,-m_y,m_z	-2.10000	-2.10000	0.60000

[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	3

Comments:

NSD
Positional structure from a room temperature determination, except for the Co position.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary

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

SrCo(VO4)(OH) (#0.287)

SrCo(VO₄)(OH) (#0.287)