The material described by MgAg2Cu4(PS4)2 is Chalcostibite-derived structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 4-coordinate geometry to one Ag(1), one S(3), one S(5), and two equivalent S(2) atoms. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(3), one S(5), and two equivalent S(2) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(4), one S(6), and two equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), one S(3), and one S(6) atom to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and corners with two equivalent P(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one S(3), one S(5), and two equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. In the second P site, P(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ag(2), one Cu(1), one Cu(2), and one P(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ag(1), one Cu(1), one Cu(2), and one P(2) atom. In the third S site, S(3) is bonded to one Mg(1), one Ag(1), two equivalent Cu(1), and one P(1) atom to form corner-sharing SMgCu2AgP trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ag(2), two equivalent Cu(2), and one P(2) atom to form corner-sharing SCu2AgP tetrahedra. In the fifth S site, S(5) is bonded in a trigonal planar geometry to one Mg(1), one Ag(1), and one P(1) atom. In the sixth S site, S(6) is bonded to one Ag(2), two equivalent Cu(1), and one P(2) atom to form SCu2AgP tetrahedra that share corners with two equivalent S(4)Cu2AgP tetrahedra and corners with two equivalent S(3)MgCu2AgP trigonal bipyramids. is represented by the CIF file [CIF]
data_MgCu4Ag2(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   6.562
_cell_length_c   8.041
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.566
_symmetry_Int_Tables_number   1
_cell_volume   337.422
_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
  Mg  Mg0  1  0.661  0.909  0.500  1.0
  Cu  Cu1  1  0.997  0.170  0.250  1.0
  Cu  Cu2  1  0.997  0.170  0.750  1.0
  Cu  Cu3  1  0.523  0.907  0.172  1.0
  Cu  Cu4  1  0.523  0.907  0.828  1.0
  Ag  Ag5  1  0.007  0.656  0.500  1.0
  Ag  Ag6  1  0.555  0.310  0.000  1.0
  P  P7  1  0.487  0.322  0.500  1.0
  P  P8  1  0.053  0.661  0.000  1.0
  S  S9  1  0.357  0.164  0.287  1.0
  S  S10  1  0.357  0.164  0.713  1.0
  S  S11  1  0.853  0.843  0.247  1.0
  S  S12  1  0.853  0.843  0.753  1.0
  S  S13  1  0.813  0.292  0.500  1.0
  S  S14  1  0.388  0.657  0.000  1.0
  S  S15  1  0.387  0.608  0.500  1.0
  S  S16  1  0.955  0.343  0.000  1.0
[/CIF]
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The material described by MgAg2Cu4(PS4)2 is Chalcostibite-derived structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 4-coordinate geometry to one Ag(1), one S(3), one S(5), and two equivalent S(2) atoms. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(3), one S(5), and two equivalent S(2) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one S(4), one S(6), and two equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(2), one S(3), and one S(6) atom to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and corners with two equivalent P(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one S(3), one S(5), and two equivalent S(1) atoms to form PS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. In the second P site, P(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ag(2), one Cu(1), one Cu(2), and one P(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ag(1), one Cu(1), one Cu(2), and one P(2) atom. In the third S site, S(3) is bonded to one Mg(1), one Ag(1), two equivalent Cu(1), and one P(1) atom to form corner-sharing SMgCu2AgP trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ag(2), two equivalent Cu(2), and one P(2) atom to form corner-sharing SCu2AgP tetrahedra. In the fifth S site, S(5) is bonded in a trigonal planar geometry to one Mg(1), one Ag(1), and one P(1) atom. In the sixth S site, S(6) is bonded to one Ag(2), two equivalent Cu(1), and one P(2) atom to form SCu2AgP tetrahedra that share corners with two equivalent S(4)Cu2AgP tetrahedra and corners with two equivalent S(3)MgCu2AgP trigonal bipyramids. is represented by the CIF file [CIF]
data_MgCu4Ag2(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   6.562
_cell_length_c   8.041
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   94.566
_symmetry_Int_Tables_number   1
_cell_volume   337.422
_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
  Mg  Mg0  1  0.661  0.909  0.500  1.0
  Cu  Cu1  1  0.997  0.170  0.250  1.0
  Cu  Cu2  1  0.997  0.170  0.750  1.0
  Cu  Cu3  1  0.523  0.907  0.172  1.0
  Cu  Cu4  1  0.523  0.907  0.828  1.0
  Ag  Ag5  1  0.007  0.656  0.500  1.0
  Ag  Ag6  1  0.555  0.310  0.000  1.0
  P  P7  1  0.487  0.322  0.500  1.0
  P  P8  1  0.053  0.661  0.000  1.0
  S  S9  1  0.357  0.164  0.287  1.0
  S  S10  1  0.357  0.164  0.713  1.0
  S  S11  1  0.853  0.843  0.247  1.0
  S  S12  1  0.853  0.843  0.753  1.0
  S  S13  1  0.813  0.292  0.500  1.0
  S  S14  1  0.388  0.657  0.000  1.0
  S  S15  1  0.387  0.608  0.500  1.0
  S  S16  1  0.955  0.343  0.000  1.0
[/CIF]
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