The material structure described by Mn5Pd15B crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(4) atoms to form MnPd12 cuboctahedra that share corners with four equivalent Mn(2)Pd12 cuboctahedra, corners with eight equivalent Mn(1)Pd12 cuboctahedra, edges with four equivalent Pd(5)Mn4Pd8 cuboctahedra,  a faceface with one Mn(2)Pd12 cuboctahedra, faces with five equivalent Mn(1)Pd12 cuboctahedra, and faces with four equivalent B(1)Pd6 octahedra. In the second Mn site, Mn(2) is bonded to four equivalent Pd(2), four equivalent Pd(3), and four equivalent Pd(5) atoms to form MnPd12 cuboctahedra that share corners with four equivalent Mn(1)Pd12 cuboctahedra, corners with four equivalent Mn(2)Pd12 cuboctahedra, corners with four equivalent Mn(3)Pd12 cuboctahedra, edges with four equivalent Pd(6)Mn4Pd8 cuboctahedra,  a faceface with one Mn(1)Pd12 cuboctahedra,  a faceface with one Mn(3)Pd12 cuboctahedra, faces with four equivalent Mn(2)Pd12 cuboctahedra, and faces with four equivalent Pd(5)Mn4Pd8 cuboctahedra. In the third Mn site, Mn(3) is bonded to four equivalent Pd(6) and eight equivalent Pd(3) atoms to form MnPd12 cuboctahedra that share corners with four equivalent Mn(3)Pd12 cuboctahedra, corners with eight equivalent Mn(2)Pd12 cuboctahedra, edges with eight equivalent Pd(5)Mn4Pd8 cuboctahedra, faces with two equivalent Mn(2)Pd12 cuboctahedra, faces with four equivalent Mn(3)Pd12 cuboctahedra, and faces with four equivalent Pd(6)Mn4Pd8 cuboctahedra. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted linear geometry to four equivalent Mn(1) and two equivalent B(1) atoms. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent Mn(1), two equivalent Mn(2), and two equivalent Pd(5) atoms. In the third Pd site, Pd(3) is bonded in a distorted square co-planar geometry to two equivalent Mn(2), two equivalent Mn(3), two equivalent Pd(5), and two equivalent Pd(6) atoms. In the fourth Pd site, Pd(4) is bonded in a 1-coordinate geometry to four equivalent Mn(1) and one B(1) atom. In the fifth Pd site, Pd(5) is bonded to four equivalent Mn(2), four equivalent Pd(2), and four equivalent Pd(3) atoms to form PdMn4Pd8 cuboctahedra that share corners with four equivalent Pd(5)Mn4Pd8 cuboctahedra, corners with four equivalent Pd(6)Mn4Pd8 cuboctahedra, edges with four equivalent Mn(1)Pd12 cuboctahedra, edges with four equivalent Mn(3)Pd12 cuboctahedra,  a faceface with one Pd(6)Mn4Pd8 cuboctahedra, faces with four equivalent Mn(2)Pd12 cuboctahedra, and faces with four equivalent Pd(5)Mn4Pd8 cuboctahedra. In the sixth Pd site, Pd(6) is bonded to four equivalent Mn(3) and eight equivalent Pd(3) atoms to form PdMn4Pd8 cuboctahedra that share corners with four equivalent Pd(6)Mn4Pd8 cuboctahedra, corners with eight equivalent Pd(5)Mn4Pd8 cuboctahedra, edges with eight equivalent Mn(2)Pd12 cuboctahedra, faces with two equivalent Pd(5)Mn4Pd8 cuboctahedra, faces with four equivalent Mn(3)Pd12 cuboctahedra, and faces with four equivalent Pd(6)Mn4Pd8 cuboctahedra. B(1) is bonded to two equivalent Pd(4) and four equivalent Pd(1) atoms to form BPd6 octahedra that share corners with four equivalent B(1)Pd6 octahedra and faces with eight equivalent Mn(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mn5BPd15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.045
_cell_length_b   4.045
_cell_length_c   19.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.098
_cell_formula_units_Z   1
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  0.000  0.000  0.990  1.0
  Mn  Mn1  1  0.000  0.000  0.210  1.0
  Mn  Mn2  1  0.000  0.000  0.404  1.0
  Mn  Mn3  1  0.000  0.000  0.600  1.0
  Mn  Mn4  1  0.000  0.000  0.796  1.0
  B  B5  1  0.500  0.500  0.100  1.0
  Pd  Pd6  1  0.000  0.500  0.100  1.0
  Pd  Pd7  1  0.000  0.500  0.306  1.0
  Pd  Pd8  1  0.000  0.500  0.502  1.0
  Pd  Pd9  1  0.000  0.500  0.698  1.0
  Pd  Pd10  1  0.000  0.500  0.894  1.0
  Pd  Pd11  1  0.500  0.500  0.993  1.0
  Pd  Pd12  1  0.500  0.500  0.207  1.0
  Pd  Pd13  1  0.500  0.500  0.405  1.0
  Pd  Pd14  1  0.500  0.500  0.600  1.0
  Pd  Pd15  1  0.500  0.500  0.795  1.0
  Pd  Pd16  1  0.500  0.000  0.100  1.0
  Pd  Pd17  1  0.500  0.000  0.306  1.0
  Pd  Pd18  1  0.500  0.000  0.502  1.0
  Pd  Pd19  1  0.500  0.000  0.698  1.0
  Pd  Pd20  1  0.500  0.000  0.894  1.0
[/CIF]
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The material structure described by Mn5Pd15B crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(4) atoms to form MnPd12 cuboctahedra that share corners with four equivalent Mn(2)Pd12 cuboctahedra, corners with eight equivalent Mn(1)Pd12 cuboctahedra, edges with four equivalent Pd(5)Mn4Pd8 cuboctahedra,  a faceface with one Mn(2)Pd12 cuboctahedra, faces with five equivalent Mn(1)Pd12 cuboctahedra, and faces with four equivalent B(1)Pd6 octahedra. In the second Mn site, Mn(2) is bonded to four equivalent Pd(2), four equivalent Pd(3), and four equivalent Pd(5) atoms to form MnPd12 cuboctahedra that share corners with four equivalent Mn(1)Pd12 cuboctahedra, corners with four equivalent Mn(2)Pd12 cuboctahedra, corners with four equivalent Mn(3)Pd12 cuboctahedra, edges with four equivalent Pd(6)Mn4Pd8 cuboctahedra,  a faceface with one Mn(1)Pd12 cuboctahedra,  a faceface with one Mn(3)Pd12 cuboctahedra, faces with four equivalent Mn(2)Pd12 cuboctahedra, and faces with four equivalent Pd(5)Mn4Pd8 cuboctahedra. In the third Mn site, Mn(3) is bonded to four equivalent Pd(6) and eight equivalent Pd(3) atoms to form MnPd12 cuboctahedra that share corners with four equivalent Mn(3)Pd12 cuboctahedra, corners with eight equivalent Mn(2)Pd12 cuboctahedra, edges with eight equivalent Pd(5)Mn4Pd8 cuboctahedra, faces with two equivalent Mn(2)Pd12 cuboctahedra, faces with four equivalent Mn(3)Pd12 cuboctahedra, and faces with four equivalent Pd(6)Mn4Pd8 cuboctahedra. There are six inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted linear geometry to four equivalent Mn(1) and two equivalent B(1) atoms. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to two equivalent Mn(1), two equivalent Mn(2), and two equivalent Pd(5) atoms. In the third Pd site, Pd(3) is bonded in a distorted square co-planar geometry to two equivalent Mn(2), two equivalent Mn(3), two equivalent Pd(5), and two equivalent Pd(6) atoms. In the fourth Pd site, Pd(4) is bonded in a 1-coordinate geometry to four equivalent Mn(1) and one B(1) atom. In the fifth Pd site, Pd(5) is bonded to four equivalent Mn(2), four equivalent Pd(2), and four equivalent Pd(3) atoms to form PdMn4Pd8 cuboctahedra that share corners with four equivalent Pd(5)Mn4Pd8 cuboctahedra, corners with four equivalent Pd(6)Mn4Pd8 cuboctahedra, edges with four equivalent Mn(1)Pd12 cuboctahedra, edges with four equivalent Mn(3)Pd12 cuboctahedra,  a faceface with one Pd(6)Mn4Pd8 cuboctahedra, faces with four equivalent Mn(2)Pd12 cuboctahedra, and faces with four equivalent Pd(5)Mn4Pd8 cuboctahedra. In the sixth Pd site, Pd(6) is bonded to four equivalent Mn(3) and eight equivalent Pd(3) atoms to form PdMn4Pd8 cuboctahedra that share corners with four equivalent Pd(6)Mn4Pd8 cuboctahedra, corners with eight equivalent Pd(5)Mn4Pd8 cuboctahedra, edges with eight equivalent Mn(2)Pd12 cuboctahedra, faces with two equivalent Pd(5)Mn4Pd8 cuboctahedra, faces with four equivalent Mn(3)Pd12 cuboctahedra, and faces with four equivalent Pd(6)Mn4Pd8 cuboctahedra. B(1) is bonded to two equivalent Pd(4) and four equivalent Pd(1) atoms to form BPd6 octahedra that share corners with four equivalent B(1)Pd6 octahedra and faces with eight equivalent Mn(1)Pd12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mn5BPd15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.045
_cell_length_b   4.045
_cell_length_c   19.321
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.098
_cell_formula_units_Z   1
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  0.000  0.000  0.990  1.0
  Mn  Mn1  1  0.000  0.000  0.210  1.0
  Mn  Mn2  1  0.000  0.000  0.404  1.0
  Mn  Mn3  1  0.000  0.000  0.600  1.0
  Mn  Mn4  1  0.000  0.000  0.796  1.0
  B  B5  1  0.500  0.500  0.100  1.0
  Pd  Pd6  1  0.000  0.500  0.100  1.0
  Pd  Pd7  1  0.000  0.500  0.306  1.0
  Pd  Pd8  1  0.000  0.500  0.502  1.0
  Pd  Pd9  1  0.000  0.500  0.698  1.0
  Pd  Pd10  1  0.000  0.500  0.894  1.0
  Pd  Pd11  1  0.500  0.500  0.993  1.0
  Pd  Pd12  1  0.500  0.500  0.207  1.0
  Pd  Pd13  1  0.500  0.500  0.405  1.0
  Pd  Pd14  1  0.500  0.500  0.600  1.0
  Pd  Pd15  1  0.500  0.500  0.795  1.0
  Pd  Pd16  1  0.500  0.000  0.100  1.0
  Pd  Pd17  1  0.500  0.000  0.306  1.0
  Pd  Pd18  1  0.500  0.000  0.502  1.0
  Pd  Pd19  1  0.500  0.000  0.698  1.0
  Pd  Pd20  1  0.500  0.000  0.894  1.0
[/CIF]
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