The crystal structure described by K4Mg(TiS3)2 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the third K site, K(3) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(5), one S(6), and two equivalent S(3) atoms. In the fourth K site, K(4) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to one K(3), one S(2), one S(4), one S(5), and one S(6) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted trigonal bipyramidal geometry to one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), two equivalent K(4), and one Ti(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one Mg(1), and one Ti(1) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(4), two equivalent K(3), one Ti(1), and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(4), one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth S site, S(5) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one Mg(1), one Ti(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.740
_cell_length_b   6.646
_cell_length_c   7.739
_cell_angle_alpha   74.313
_cell_angle_beta   86.981
_cell_angle_gamma   82.036
_symmetry_Int_Tables_number   1
_cell_volume   330.521
_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
  K  K0  1  0.721  0.081  0.524  1.0
  K  K1  1  0.172  0.541  0.203  1.0
  K  K2  1  0.871  0.475  0.725  1.0
  K  K3  1  0.298  0.843  0.535  1.0
  Mg  Mg4  1  0.676  0.458  0.123  1.0
  Ti  Ti5  1  0.719  0.941  0.068  1.0
  Ti  Ti6  1  0.283  0.080  0.928  1.0
  S  S7  1  0.325  0.320  0.663  1.0
  S  S8  1  0.734  0.658  0.334  1.0
  S  S9  1  0.998  0.903  0.852  1.0
  S  S10  1  0.462  0.176  0.156  1.0
  S  S11  1  0.520  0.775  0.902  1.0
  S  S12  1  0.961  0.183  0.118  1.0
[/CIF]
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The crystal structure described by K4Mg(TiS3)2 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second K site, K(2) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the third K site, K(3) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(5), one S(6), and two equivalent S(3) atoms. In the fourth K site, K(4) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), and two equivalent S(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to one K(3), one S(2), one S(4), one S(5), and one S(6) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted trigonal bipyramidal geometry to one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), two equivalent K(4), and one Ti(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one Mg(1), and one Ti(1) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(4), two equivalent K(3), one Ti(1), and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(4), one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth S site, S(5) is bonded in a 7-coordinate geometry to one K(1), one K(2), one K(3), one K(4), one Mg(1), one Ti(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one K(1), one K(2), one K(3), one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K4Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.740
_cell_length_b   6.646
_cell_length_c   7.739
_cell_angle_alpha   74.313
_cell_angle_beta   86.981
_cell_angle_gamma   82.036
_symmetry_Int_Tables_number   1
_cell_volume   330.521
_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
  K  K0  1  0.721  0.081  0.524  1.0
  K  K1  1  0.172  0.541  0.203  1.0
  K  K2  1  0.871  0.475  0.725  1.0
  K  K3  1  0.298  0.843  0.535  1.0
  Mg  Mg4  1  0.676  0.458  0.123  1.0
  Ti  Ti5  1  0.719  0.941  0.068  1.0
  Ti  Ti6  1  0.283  0.080  0.928  1.0
  S  S7  1  0.325  0.320  0.663  1.0
  S  S8  1  0.734  0.658  0.334  1.0
  S  S9  1  0.998  0.903  0.852  1.0
  S  S10  1  0.462  0.176  0.156  1.0
  S  S11  1  0.520  0.775  0.902  1.0
  S  S12  1  0.961  0.183  0.118  1.0
[/CIF]
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