The material structure described by Mn5As4 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one As(1), two equivalent As(3), and two equivalent As(4) atoms to form distorted MnAs5 square pyramids that share corners with two equivalent Mn(3)As6 octahedra, corners with four equivalent Mn(2)As6 octahedra, corners with four equivalent Mn(5)As5 square pyramids, corners with two equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(3)As6 octahedra,  an edgeedge with one Mn(5)As5 square pyramid, edges with two equivalent Mn(1)As5 square pyramids, edges with two equivalent Mn(4)As5 trigonal bipyramids, and  a faceface with one Mn(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 46-67°. In the second Mn site, Mn(2) is bonded to one As(1), one As(3), two equivalent As(2), and two equivalent As(4) atoms to form distorted MnAs6 octahedra that share corners with six equivalent Mn(3)As6 octahedra, corners with two equivalent Mn(5)As5 square pyramids, corners with four equivalent Mn(1)As5 square pyramids, corners with three equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(2)As6 octahedra, edges with three equivalent Mn(5)As5 square pyramids, edges with two equivalent Mn(4)As5 trigonal bipyramids,  a faceface with one Mn(3)As6 octahedra, and  a faceface with one Mn(1)As5 square pyramid. The corner-sharing octahedral tilt angles range from 50-54°. In the third Mn site, Mn(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form MnAs6 octahedra that share corners with six equivalent Mn(2)As6 octahedra, corners with two equivalent Mn(1)As5 square pyramids, corners with four equivalent Mn(5)As5 square pyramids, corners with five equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(3)As6 octahedra, edges with two equivalent Mn(1)As5 square pyramids,  a faceface with one Mn(2)As6 octahedra,  a faceface with one Mn(5)As5 square pyramid, and  a faceface with one Mn(4)As5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to one As(2), one As(3), one As(4), and two equivalent As(1) atoms to form distorted MnAs5 trigonal bipyramids that share corners with three equivalent Mn(2)As6 octahedra, corners with five equivalent Mn(3)As6 octahedra,  a cornercorner with one Mn(5)As5 square pyramid, corners with two equivalent Mn(1)As5 square pyramids, corners with two equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(2)As6 octahedra, edges with two equivalent Mn(1)As5 square pyramids, edges with two equivalent Mn(5)As5 square pyramids, and  a faceface with one Mn(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. In the fifth Mn site, Mn(5) is bonded to one As(4), two equivalent As(2), and two equivalent As(3) atoms to form distorted MnAs5 square pyramids that share corners with two equivalent Mn(2)As6 octahedra, corners with four equivalent Mn(3)As6 octahedra, corners with four equivalent Mn(1)As5 square pyramids,  a cornercorner with one Mn(4)As5 trigonal bipyramid, edges with three equivalent Mn(2)As6 octahedra,  an edgeedge with one Mn(1)As5 square pyramid, edges with two equivalent Mn(5)As5 square pyramids, edges with two equivalent Mn(4)As5 trigonal bipyramids, and  a faceface with one Mn(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 20-58°. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second As site, As(2) is bonded to one Mn(4), two equivalent Mn(2), two equivalent Mn(3), and two equivalent Mn(5) atoms to form distorted face-sharing AsMn7 pentagonal bipyramids. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Mn(2), one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(5) atoms. In the fourth As site, As(4) is bonded in a 7-coordinate geometry to one Mn(3), one Mn(4), one Mn(5), two equivalent Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Mn5As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.793
_cell_length_b   6.793
_cell_length_c   11.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.273
_symmetry_Int_Tables_number   1
_cell_volume   271.665
_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
  Mn  Mn0  1  0.977  0.023  0.295  1.0
  Mn  Mn1  1  0.023  0.977  0.795  1.0
  Mn  Mn2  1  0.831  0.169  0.870  1.0
  Mn  Mn3  1  0.169  0.831  0.370  1.0
  Mn  Mn4  1  0.629  0.371  0.017  1.0
  Mn  Mn5  1  0.371  0.629  0.517  1.0
  Mn  Mn6  1  0.560  0.440  0.627  1.0
  Mn  Mn7  1  0.440  0.560  0.127  1.0
  Mn  Mn8  1  0.222  0.778  0.681  1.0
  Mn  Mn9  1  0.778  0.222  0.181  1.0
  As  As10  1  0.990  0.010  0.996  1.0
  As  As11  1  0.010  0.990  0.496  1.0
  As  As12  1  0.729  0.271  0.525  1.0
  As  As13  1  0.271  0.729  0.025  1.0
  As  As14  1  0.655  0.345  0.807  1.0
  As  As15  1  0.345  0.655  0.307  1.0
  As  As16  1  0.400  0.600  0.732  1.0
  As  As17  1  0.600  0.400  0.232  1.0
[/CIF]
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The material structure described by Mn5As4 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one As(1), two equivalent As(3), and two equivalent As(4) atoms to form distorted MnAs5 square pyramids that share corners with two equivalent Mn(3)As6 octahedra, corners with four equivalent Mn(2)As6 octahedra, corners with four equivalent Mn(5)As5 square pyramids, corners with two equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(3)As6 octahedra,  an edgeedge with one Mn(5)As5 square pyramid, edges with two equivalent Mn(1)As5 square pyramids, edges with two equivalent Mn(4)As5 trigonal bipyramids, and  a faceface with one Mn(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 46-67°. In the second Mn site, Mn(2) is bonded to one As(1), one As(3), two equivalent As(2), and two equivalent As(4) atoms to form distorted MnAs6 octahedra that share corners with six equivalent Mn(3)As6 octahedra, corners with two equivalent Mn(5)As5 square pyramids, corners with four equivalent Mn(1)As5 square pyramids, corners with three equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(2)As6 octahedra, edges with three equivalent Mn(5)As5 square pyramids, edges with two equivalent Mn(4)As5 trigonal bipyramids,  a faceface with one Mn(3)As6 octahedra, and  a faceface with one Mn(1)As5 square pyramid. The corner-sharing octahedral tilt angles range from 50-54°. In the third Mn site, Mn(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form MnAs6 octahedra that share corners with six equivalent Mn(2)As6 octahedra, corners with two equivalent Mn(1)As5 square pyramids, corners with four equivalent Mn(5)As5 square pyramids, corners with five equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(3)As6 octahedra, edges with two equivalent Mn(1)As5 square pyramids,  a faceface with one Mn(2)As6 octahedra,  a faceface with one Mn(5)As5 square pyramid, and  a faceface with one Mn(4)As5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to one As(2), one As(3), one As(4), and two equivalent As(1) atoms to form distorted MnAs5 trigonal bipyramids that share corners with three equivalent Mn(2)As6 octahedra, corners with five equivalent Mn(3)As6 octahedra,  a cornercorner with one Mn(5)As5 square pyramid, corners with two equivalent Mn(1)As5 square pyramids, corners with two equivalent Mn(4)As5 trigonal bipyramids, edges with two equivalent Mn(2)As6 octahedra, edges with two equivalent Mn(1)As5 square pyramids, edges with two equivalent Mn(5)As5 square pyramids, and  a faceface with one Mn(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 38-51°. In the fifth Mn site, Mn(5) is bonded to one As(4), two equivalent As(2), and two equivalent As(3) atoms to form distorted MnAs5 square pyramids that share corners with two equivalent Mn(2)As6 octahedra, corners with four equivalent Mn(3)As6 octahedra, corners with four equivalent Mn(1)As5 square pyramids,  a cornercorner with one Mn(4)As5 trigonal bipyramid, edges with three equivalent Mn(2)As6 octahedra,  an edgeedge with one Mn(1)As5 square pyramid, edges with two equivalent Mn(5)As5 square pyramids, edges with two equivalent Mn(4)As5 trigonal bipyramids, and  a faceface with one Mn(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 20-58°. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second As site, As(2) is bonded to one Mn(4), two equivalent Mn(2), two equivalent Mn(3), and two equivalent Mn(5) atoms to form distorted face-sharing AsMn7 pentagonal bipyramids. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Mn(2), one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(5) atoms. In the fourth As site, As(4) is bonded in a 7-coordinate geometry to one Mn(3), one Mn(4), one Mn(5), two equivalent Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Mn5As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.793
_cell_length_b   6.793
_cell_length_c   11.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.273
_symmetry_Int_Tables_number   1
_cell_volume   271.665
_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
  Mn  Mn0  1  0.977  0.023  0.295  1.0
  Mn  Mn1  1  0.023  0.977  0.795  1.0
  Mn  Mn2  1  0.831  0.169  0.870  1.0
  Mn  Mn3  1  0.169  0.831  0.370  1.0
  Mn  Mn4  1  0.629  0.371  0.017  1.0
  Mn  Mn5  1  0.371  0.629  0.517  1.0
  Mn  Mn6  1  0.560  0.440  0.627  1.0
  Mn  Mn7  1  0.440  0.560  0.127  1.0
  Mn  Mn8  1  0.222  0.778  0.681  1.0
  Mn  Mn9  1  0.778  0.222  0.181  1.0
  As  As10  1  0.990  0.010  0.996  1.0
  As  As11  1  0.010  0.990  0.496  1.0
  As  As12  1  0.729  0.271  0.525  1.0
  As  As13  1  0.271  0.729  0.025  1.0
  As  As14  1  0.655  0.345  0.807  1.0
  As  As15  1  0.345  0.655  0.307  1.0
  As  As16  1  0.400  0.600  0.732  1.0
  As  As17  1  0.600  0.400  0.232  1.0
[/CIF]
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