The compound described by Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to two equivalent Ni(2), six equivalent Ni(1), and three equivalent Ga(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(1), two equivalent Ni(3), four equivalent Ni(2), one Ga(3), and two equivalent Ga(1) atoms. In the third Mn site, Mn(3) is bonded in a distorted body-centered cubic geometry to four equivalent Ni(2), four equivalent Ni(3), and two equivalent Ga(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to one Mn(2), three equivalent Mn(1), one Ga(2), and three equivalent Ga(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Mn(1), one Mn(3), two equivalent Mn(2), one Ga(1), one Ga(3), and two equivalent Ga(2) atoms. In the third Ni site, Ni(3) is bonded in a distorted body-centered cubic geometry to two equivalent Mn(2), two equivalent Mn(3), two equivalent Ga(2), and two equivalent Ga(3) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 13-coordinate geometry to two equivalent Mn(2), three equivalent Mn(1), two equivalent Ni(2), and six equivalent Ni(1) atoms. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the third Ga site, Ga(3) is bonded to two equivalent Mn(2), two equivalent Mn(3), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of distorted corner and edge-sharing GaMn4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_MnGaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.877
_cell_length_b   10.877
_cell_length_c   4.150
_cell_angle_alpha   79.064
_cell_angle_beta   79.064
_cell_angle_gamma   29.428
_symmetry_Int_Tables_number   1
_cell_volume   236.589
_cell_formula_units_Z   5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.800  0.800  0.241  1.0
  Mn  Mn1  1  0.400  0.400  0.650  1.0
  Mn  Mn2  1  0.200  0.200  0.759  1.0
  Mn  Mn3  1  0.600  0.600  0.350  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Ga  Ga5  1  0.300  0.300  0.242  1.0
  Ga  Ga6  1  0.900  0.900  0.651  1.0
  Ga  Ga7  1  0.100  0.100  0.349  1.0
  Ga  Ga8  1  0.700  0.700  0.758  1.0
  Ga  Ga9  1  0.500  0.500  0.000  1.0
  Ni  Ni10  1  0.550  0.050  0.745  1.0
  Ni  Ni11  1  0.350  0.850  0.846  1.0
  Ni  Ni12  1  0.250  0.750  0.500  1.0
  Ni  Ni13  1  0.050  0.550  0.745  1.0
  Ni  Ni14  1  0.850  0.350  0.846  1.0
  Ni  Ni15  1  0.450  0.950  0.255  1.0
  Ni  Ni16  1  0.650  0.150  0.154  1.0
  Ni  Ni17  1  0.950  0.450  0.255  1.0
  Ni  Ni18  1  0.150  0.650  0.154  1.0
  Ni  Ni19  1  0.750  0.250  0.500  1.0
[/CIF]
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The compound described by Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to two equivalent Ni(2), six equivalent Ni(1), and three equivalent Ga(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted body-centered cubic geometry to two equivalent Ni(1), two equivalent Ni(3), four equivalent Ni(2), one Ga(3), and two equivalent Ga(1) atoms. In the third Mn site, Mn(3) is bonded in a distorted body-centered cubic geometry to four equivalent Ni(2), four equivalent Ni(3), and two equivalent Ga(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to one Mn(2), three equivalent Mn(1), one Ga(2), and three equivalent Ga(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted body-centered cubic geometry to one Mn(1), one Mn(3), two equivalent Mn(2), one Ga(1), one Ga(3), and two equivalent Ga(2) atoms. In the third Ni site, Ni(3) is bonded in a distorted body-centered cubic geometry to two equivalent Mn(2), two equivalent Mn(3), two equivalent Ga(2), and two equivalent Ga(3) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 13-coordinate geometry to two equivalent Mn(2), three equivalent Mn(1), two equivalent Ni(2), and six equivalent Ni(1) atoms. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the third Ga site, Ga(3) is bonded to two equivalent Mn(2), two equivalent Mn(3), four equivalent Ni(2), and four equivalent Ni(3) atoms to form a mixture of distorted corner and edge-sharing GaMn4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_MnGaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.877
_cell_length_b   10.877
_cell_length_c   4.150
_cell_angle_alpha   79.064
_cell_angle_beta   79.064
_cell_angle_gamma   29.428
_symmetry_Int_Tables_number   1
_cell_volume   236.589
_cell_formula_units_Z   5
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.800  0.800  0.241  1.0
  Mn  Mn1  1  0.400  0.400  0.650  1.0
  Mn  Mn2  1  0.200  0.200  0.759  1.0
  Mn  Mn3  1  0.600  0.600  0.350  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Ga  Ga5  1  0.300  0.300  0.242  1.0
  Ga  Ga6  1  0.900  0.900  0.651  1.0
  Ga  Ga7  1  0.100  0.100  0.349  1.0
  Ga  Ga8  1  0.700  0.700  0.758  1.0
  Ga  Ga9  1  0.500  0.500  0.000  1.0
  Ni  Ni10  1  0.550  0.050  0.745  1.0
  Ni  Ni11  1  0.350  0.850  0.846  1.0
  Ni  Ni12  1  0.250  0.750  0.500  1.0
  Ni  Ni13  1  0.050  0.550  0.745  1.0
  Ni  Ni14  1  0.850  0.350  0.846  1.0
  Ni  Ni15  1  0.450  0.950  0.255  1.0
  Ni  Ni16  1  0.650  0.150  0.154  1.0
  Ni  Ni17  1  0.950  0.450  0.255  1.0
  Ni  Ni18  1  0.150  0.650  0.154  1.0
  Ni  Ni19  1  0.750  0.250  0.500  1.0
[/CIF]
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