The material structure described by Zr3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to two equivalent Mn(1), one Ga(2), one Ga(3), three equivalent Ga(1), and four equivalent Ga(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to four equivalent Mn(1), one Ga(2), two equivalent Ga(1), two equivalent Ga(3), and two equivalent Ga(4) atoms. Mn(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Mn(1), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted edge, face, and corner-sharing MnZr4Mn2Ga6 cuboctahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(1), and two equivalent Ga(4) atoms. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Zr(1), four equivalent Mn(1), and two equivalent Ga(4) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Mn(1) atoms. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to one Zr(2), four equivalent Zr(1), one Ga(2), two equivalent Ga(1), and two equivalent Ga(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3(MnGa3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   7.718
_cell_length_c   8.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.102
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.500  0.153  0.781  1.0
  Zr  Zr1  1  0.500  0.153  0.219  1.0
  Zr  Zr2  1  0.000  0.847  0.719  1.0
  Zr  Zr3  1  0.000  0.847  0.281  1.0
  Zr  Zr4  1  0.500  0.720  0.500  1.0
  Zr  Zr5  1  0.000  0.280  0.000  1.0
  Mn  Mn6  1  0.250  0.500  0.250  1.0
  Mn  Mn7  1  0.250  0.500  0.750  1.0
  Mn  Mn8  1  0.750  0.500  0.250  1.0
  Mn  Mn9  1  0.750  0.500  0.750  1.0
  Ga  Ga10  1  0.500  0.764  0.187  1.0
  Ga  Ga11  1  0.500  0.764  0.813  1.0
  Ga  Ga12  1  0.000  0.236  0.313  1.0
  Ga  Ga13  1  0.000  0.236  0.687  1.0
  Ga  Ga14  1  0.500  0.367  0.500  1.0
  Ga  Ga15  1  0.000  0.633  0.000  1.0
  Ga  Ga16  1  0.000  0.564  0.500  1.0
  Ga  Ga17  1  0.500  0.436  0.000  1.0
  Ga  Ga18  1  0.260  0.044  0.500  1.0
  Ga  Ga19  1  0.740  0.044  0.500  1.0
  Ga  Ga20  1  0.240  0.956  0.000  1.0
  Ga  Ga21  1  0.760  0.956  0.000  1.0
[/CIF]
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The material structure described by Zr3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to two equivalent Mn(1), one Ga(2), one Ga(3), three equivalent Ga(1), and four equivalent Ga(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to four equivalent Mn(1), one Ga(2), two equivalent Ga(1), two equivalent Ga(3), and two equivalent Ga(4) atoms. Mn(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Mn(1), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted edge, face, and corner-sharing MnZr4Mn2Ga6 cuboctahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(1), and two equivalent Ga(4) atoms. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Zr(1), four equivalent Mn(1), and two equivalent Ga(4) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Mn(1) atoms. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to one Zr(2), four equivalent Zr(1), one Ga(2), two equivalent Ga(1), and two equivalent Ga(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3(MnGa3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   7.718
_cell_length_c   8.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.102
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.500  0.153  0.781  1.0
  Zr  Zr1  1  0.500  0.153  0.219  1.0
  Zr  Zr2  1  0.000  0.847  0.719  1.0
  Zr  Zr3  1  0.000  0.847  0.281  1.0
  Zr  Zr4  1  0.500  0.720  0.500  1.0
  Zr  Zr5  1  0.000  0.280  0.000  1.0
  Mn  Mn6  1  0.250  0.500  0.250  1.0
  Mn  Mn7  1  0.250  0.500  0.750  1.0
  Mn  Mn8  1  0.750  0.500  0.250  1.0
  Mn  Mn9  1  0.750  0.500  0.750  1.0
  Ga  Ga10  1  0.500  0.764  0.187  1.0
  Ga  Ga11  1  0.500  0.764  0.813  1.0
  Ga  Ga12  1  0.000  0.236  0.313  1.0
  Ga  Ga13  1  0.000  0.236  0.687  1.0
  Ga  Ga14  1  0.500  0.367  0.500  1.0
  Ga  Ga15  1  0.000  0.633  0.000  1.0
  Ga  Ga16  1  0.000  0.564  0.500  1.0
  Ga  Ga17  1  0.500  0.436  0.000  1.0
  Ga  Ga18  1  0.260  0.044  0.500  1.0
  Ga  Ga19  1  0.740  0.044  0.500  1.0
  Ga  Ga20  1  0.240  0.956  0.000  1.0
  Ga  Ga21  1  0.760  0.956  0.000  1.0
[/CIF]
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