The material structure described by MgAs4 crystallizes in the tetragonal P4_12_12 space group. Mg(1) is bonded to two equivalent As(2) and four equivalent As(1) atoms to form MgAs6 octahedra that share corners with four equivalent Mg(1)As6 octahedra, corners with four equivalent As(1)Mg2As2 tetrahedra, and corners with ten equivalent As(2)MgAs3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent As sites. In the first As site, As(2) is bonded to one Mg(1), one As(2), and two equivalent As(1) atoms to form distorted AsMgAs3 tetrahedra that share corners with five equivalent Mg(1)As6 octahedra, corners with three equivalent As(2)MgAs3 tetrahedra, and corners with six equivalent As(1)Mg2As2 tetrahedra. The corner-sharing octahedral tilt angles range from 52-78°. In the second As site, As(1) is bonded to two equivalent Mg(1) and two equivalent As(2) atoms to form distorted AsMg2As2 tetrahedra that share corners with two equivalent Mg(1)As6 octahedra, corners with six equivalent As(2)MgAs3 tetrahedra, and corners with eight equivalent As(1)Mg2As2 tetrahedra. The corner-sharing octahedral tilt angles range from 66-71°. is represented by the CIF file [CIF]
data_MgAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.430
_cell_length_c   15.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.740
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.803  0.803  0.500  1.0
  Mg  Mg1  1  0.697  0.303  0.750  1.0
  Mg  Mg2  1  0.303  0.697  0.250  1.0
  Mg  Mg3  1  0.197  0.197  0.000  1.0
  As  As4  1  0.400  0.479  0.875  1.0
  As  As5  1  0.900  0.021  0.875  1.0
  As  As6  1  0.979  0.100  0.625  1.0
  As  As7  1  0.021  0.900  0.125  1.0
  As  As8  1  0.676  0.068  0.203  1.0
  As  As9  1  0.432  0.176  0.453  1.0
  As  As10  1  0.568  0.824  0.953  1.0
  As  As11  1  0.176  0.432  0.547  1.0
  As  As12  1  0.824  0.568  0.047  1.0
  As  As13  1  0.324  0.932  0.703  1.0
  As  As14  1  0.068  0.676  0.797  1.0
  As  As15  1  0.932  0.324  0.297  1.0
  As  As16  1  0.600  0.521  0.375  1.0
  As  As17  1  0.479  0.400  0.125  1.0
  As  As18  1  0.521  0.600  0.625  1.0
  As  As19  1  0.100  0.979  0.375  1.0
[/CIF]
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The material structure described by MgAs4 crystallizes in the tetragonal P4_12_12 space group. Mg(1) is bonded to two equivalent As(2) and four equivalent As(1) atoms to form MgAs6 octahedra that share corners with four equivalent Mg(1)As6 octahedra, corners with four equivalent As(1)Mg2As2 tetrahedra, and corners with ten equivalent As(2)MgAs3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent As sites. In the first As site, As(2) is bonded to one Mg(1), one As(2), and two equivalent As(1) atoms to form distorted AsMgAs3 tetrahedra that share corners with five equivalent Mg(1)As6 octahedra, corners with three equivalent As(2)MgAs3 tetrahedra, and corners with six equivalent As(1)Mg2As2 tetrahedra. The corner-sharing octahedral tilt angles range from 52-78°. In the second As site, As(1) is bonded to two equivalent Mg(1) and two equivalent As(2) atoms to form distorted AsMg2As2 tetrahedra that share corners with two equivalent Mg(1)As6 octahedra, corners with six equivalent As(2)MgAs3 tetrahedra, and corners with eight equivalent As(1)Mg2As2 tetrahedra. The corner-sharing octahedral tilt angles range from 66-71°. is represented by the CIF file [CIF]
data_MgAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.430
_cell_length_c   15.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.740
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.803  0.803  0.500  1.0
  Mg  Mg1  1  0.697  0.303  0.750  1.0
  Mg  Mg2  1  0.303  0.697  0.250  1.0
  Mg  Mg3  1  0.197  0.197  0.000  1.0
  As  As4  1  0.400  0.479  0.875  1.0
  As  As5  1  0.900  0.021  0.875  1.0
  As  As6  1  0.979  0.100  0.625  1.0
  As  As7  1  0.021  0.900  0.125  1.0
  As  As8  1  0.676  0.068  0.203  1.0
  As  As9  1  0.432  0.176  0.453  1.0
  As  As10  1  0.568  0.824  0.953  1.0
  As  As11  1  0.176  0.432  0.547  1.0
  As  As12  1  0.824  0.568  0.047  1.0
  As  As13  1  0.324  0.932  0.703  1.0
  As  As14  1  0.068  0.676  0.797  1.0
  As  As15  1  0.932  0.324  0.297  1.0
  As  As16  1  0.600  0.521  0.375  1.0
  As  As17  1  0.479  0.400  0.125  1.0
  As  As18  1  0.521  0.600  0.625  1.0
  As  As19  1  0.100  0.979  0.375  1.0
[/CIF]
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