The material described by CsP7 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent P(1), two equivalent P(3), two equivalent P(4), two equivalent P(5), and four equivalent P(2) atoms. There are five inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one P(3), and two equivalent P(5) atoms. In the second P site, P(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one P(2), one P(4), and one P(5) atom. In the third P site, P(3) is bonded to two equivalent Cs(1), one P(1), and one P(4) atom to form corner-sharing PCs2P2 tetrahedra. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one P(3), and two equivalent P(2) atoms. In the fifth P site, P(5) is bonded in a distorted see-saw-like geometry to one Cs(1), one P(1), one P(2), and one P(5) atom. is represented by the CIF card [CIF]
data_CsP7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.301
_cell_length_b   9.694
_cell_length_c   9.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   878.576
_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
  Cs  Cs0  1  0.787  0.250  0.000  1.0
  Cs  Cs1  1  0.213  0.750  0.500  1.0
  Cs  Cs2  1  0.213  0.750  0.000  1.0
  Cs  Cs3  1  0.787  0.250  0.500  1.0
  P  P4  1  0.564  0.838  0.750  1.0
  P  P5  1  0.436  0.162  0.250  1.0
  P  P6  1  0.564  0.662  0.250  1.0
  P  P7  1  0.436  0.338  0.750  1.0
  P  P8  1  0.834  0.630  0.636  1.0
  P  P9  1  0.166  0.370  0.136  1.0
  P  P10  1  0.834  0.870  0.364  1.0
  P  P11  1  0.166  0.130  0.864  1.0
  P  P12  1  0.166  0.370  0.364  1.0
  P  P13  1  0.834  0.630  0.864  1.0
  P  P14  1  0.166  0.130  0.636  1.0
  P  P15  1  0.834  0.870  0.136  1.0
  P  P16  1  0.749  0.969  0.750  1.0
  P  P17  1  0.251  0.031  0.250  1.0
  P  P18  1  0.749  0.531  0.250  1.0
  P  P19  1  0.251  0.469  0.750  1.0
  P  P20  1  0.912  0.816  0.750  1.0
  P  P21  1  0.088  0.184  0.250  1.0
  P  P22  1  0.912  0.684  0.250  1.0
  P  P23  1  0.088  0.316  0.750  1.0
  P  P24  1  0.608  0.681  0.909  1.0
  P  P25  1  0.392  0.319  0.409  1.0
  P  P26  1  0.608  0.819  0.091  1.0
  P  P27  1  0.392  0.181  0.591  1.0
  P  P28  1  0.392  0.319  0.091  1.0
  P  P29  1  0.608  0.681  0.591  1.0
  P  P30  1  0.392  0.181  0.909  1.0
  P  P31  1  0.608  0.819  0.409  1.0
[/CIF]
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The material described by CsP7 crystallizes in the orthorhombic Pbcm space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent P(1), two equivalent P(3), two equivalent P(4), two equivalent P(5), and four equivalent P(2) atoms. There are five inequivalent P sites. In the first P site, P(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one P(3), and two equivalent P(5) atoms. In the second P site, P(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one P(2), one P(4), and one P(5) atom. In the third P site, P(3) is bonded to two equivalent Cs(1), one P(1), and one P(4) atom to form corner-sharing PCs2P2 tetrahedra. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one P(3), and two equivalent P(2) atoms. In the fifth P site, P(5) is bonded in a distorted see-saw-like geometry to one Cs(1), one P(1), one P(2), and one P(5) atom. is represented by the CIF card [CIF]
data_CsP7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.301
_cell_length_b   9.694
_cell_length_c   9.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   878.576
_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
  Cs  Cs0  1  0.787  0.250  0.000  1.0
  Cs  Cs1  1  0.213  0.750  0.500  1.0
  Cs  Cs2  1  0.213  0.750  0.000  1.0
  Cs  Cs3  1  0.787  0.250  0.500  1.0
  P  P4  1  0.564  0.838  0.750  1.0
  P  P5  1  0.436  0.162  0.250  1.0
  P  P6  1  0.564  0.662  0.250  1.0
  P  P7  1  0.436  0.338  0.750  1.0
  P  P8  1  0.834  0.630  0.636  1.0
  P  P9  1  0.166  0.370  0.136  1.0
  P  P10  1  0.834  0.870  0.364  1.0
  P  P11  1  0.166  0.130  0.864  1.0
  P  P12  1  0.166  0.370  0.364  1.0
  P  P13  1  0.834  0.630  0.864  1.0
  P  P14  1  0.166  0.130  0.636  1.0
  P  P15  1  0.834  0.870  0.136  1.0
  P  P16  1  0.749  0.969  0.750  1.0
  P  P17  1  0.251  0.031  0.250  1.0
  P  P18  1  0.749  0.531  0.250  1.0
  P  P19  1  0.251  0.469  0.750  1.0
  P  P20  1  0.912  0.816  0.750  1.0
  P  P21  1  0.088  0.184  0.250  1.0
  P  P22  1  0.912  0.684  0.250  1.0
  P  P23  1  0.088  0.316  0.750  1.0
  P  P24  1  0.608  0.681  0.909  1.0
  P  P25  1  0.392  0.319  0.409  1.0
  P  P26  1  0.608  0.819  0.091  1.0
  P  P27  1  0.392  0.181  0.591  1.0
  P  P28  1  0.392  0.319  0.091  1.0
  P  P29  1  0.608  0.681  0.591  1.0
  P  P30  1  0.392  0.181  0.909  1.0
  P  P31  1  0.608  0.819  0.409  1.0
[/CIF]
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