The material described by Zr7P4 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to two equivalent P(2) and three equivalent P(4) atoms. In the second Zr site, Zr(2) is bonded to one P(2), two equivalent P(1), and two equivalent P(3) atoms to form a mixture of distorted corner, face, and edge-sharing ZrP5 trigonal bipyramids. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to two equivalent P(3) and three equivalent P(1) atoms. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to one P(1), two equivalent P(2), and two equivalent P(4) atoms. In the fifth Zr site, Zr(5) is bonded in a distorted square co-planar geometry to two equivalent P(2) and two equivalent P(4) atoms. In the sixth Zr site, Zr(6) is bonded to one P(2), two equivalent P(3), and two equivalent P(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZrP5 trigonal bipyramids. In the seventh Zr site, Zr(7) is bonded in a 4-coordinate geometry to one P(3), one P(4), and two equivalent P(1) atoms. In the eighth Zr site, Zr(8) is bonded in a square co-planar geometry to two equivalent P(1) and two equivalent P(3) atoms. There are four inequivalent P sites. In the first P site, P(4) is bonded in a 9-coordinate geometry to one Zr(5), one Zr(7), two equivalent Zr(4), two equivalent Zr(6), and three equivalent Zr(1) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to one Zr(4), one Zr(8), two equivalent Zr(2), two equivalent Zr(7), and three equivalent Zr(3) atoms. In the third P site, P(2) is bonded to one Zr(2), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(4) atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P(3) is bonded in a 8-coordinate geometry to one Zr(7), one Zr(8), two equivalent Zr(2), two equivalent Zr(3), and two equivalent Zr(6) atoms. is represented by the CIF card [CIF]
data_Zr7P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   8.120
_cell_length_c   14.831
_cell_angle_alpha   104.539
_cell_angle_beta   89.994
_cell_angle_gamma   102.906
_symmetry_Int_Tables_number   1
_cell_volume   411.339
_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
  Zr  Zr0  1  0.660  0.320  0.970  1.0
  Zr  Zr1  1  0.004  0.008  0.667  1.0
  Zr  Zr2  1  0.823  0.646  0.458  1.0
  Zr  Zr3  1  0.177  0.354  0.542  1.0
  Zr  Zr4  1  0.432  0.863  0.834  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Zr  Zr6  1  0.568  0.137  0.166  1.0
  Zr  Zr7  1  0.205  0.409  0.796  1.0
  Zr  Zr8  1  0.996  0.992  0.333  1.0
  Zr  Zr9  1  0.195  0.390  0.310  1.0
  Zr  Zr10  1  0.795  0.591  0.204  1.0
  Zr  Zr11  1  0.805  0.610  0.690  1.0
  Zr  Zr12  1  0.340  0.680  0.030  1.0
  Zr  Zr13  1  0.500  0.000  0.500  1.0
  P  P14  1  0.374  0.748  0.600  1.0
  P  P15  1  0.063  0.126  0.853  1.0
  P  P16  1  0.626  0.252  0.400  1.0
  P  P17  1  0.631  0.261  0.659  1.0
  P  P18  1  0.937  0.874  0.147  1.0
  P  P19  1  0.178  0.356  0.111  1.0
  P  P20  1  0.369  0.739  0.341  1.0
  P  P21  1  0.822  0.644  0.889  1.0
[/CIF]
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The material described by Zr7P4 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to two equivalent P(2) and three equivalent P(4) atoms. In the second Zr site, Zr(2) is bonded to one P(2), two equivalent P(1), and two equivalent P(3) atoms to form a mixture of distorted corner, face, and edge-sharing ZrP5 trigonal bipyramids. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to two equivalent P(3) and three equivalent P(1) atoms. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to one P(1), two equivalent P(2), and two equivalent P(4) atoms. In the fifth Zr site, Zr(5) is bonded in a distorted square co-planar geometry to two equivalent P(2) and two equivalent P(4) atoms. In the sixth Zr site, Zr(6) is bonded to one P(2), two equivalent P(3), and two equivalent P(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZrP5 trigonal bipyramids. In the seventh Zr site, Zr(7) is bonded in a 4-coordinate geometry to one P(3), one P(4), and two equivalent P(1) atoms. In the eighth Zr site, Zr(8) is bonded in a square co-planar geometry to two equivalent P(1) and two equivalent P(3) atoms. There are four inequivalent P sites. In the first P site, P(4) is bonded in a 9-coordinate geometry to one Zr(5), one Zr(7), two equivalent Zr(4), two equivalent Zr(6), and three equivalent Zr(1) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to one Zr(4), one Zr(8), two equivalent Zr(2), two equivalent Zr(7), and three equivalent Zr(3) atoms. In the third P site, P(2) is bonded to one Zr(2), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(4) atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P(3) is bonded in a 8-coordinate geometry to one Zr(7), one Zr(8), two equivalent Zr(2), two equivalent Zr(3), and two equivalent Zr(6) atoms. is represented by the CIF card [CIF]
data_Zr7P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   8.120
_cell_length_c   14.831
_cell_angle_alpha   104.539
_cell_angle_beta   89.994
_cell_angle_gamma   102.906
_symmetry_Int_Tables_number   1
_cell_volume   411.339
_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
  Zr  Zr0  1  0.660  0.320  0.970  1.0
  Zr  Zr1  1  0.004  0.008  0.667  1.0
  Zr  Zr2  1  0.823  0.646  0.458  1.0
  Zr  Zr3  1  0.177  0.354  0.542  1.0
  Zr  Zr4  1  0.432  0.863  0.834  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Zr  Zr6  1  0.568  0.137  0.166  1.0
  Zr  Zr7  1  0.205  0.409  0.796  1.0
  Zr  Zr8  1  0.996  0.992  0.333  1.0
  Zr  Zr9  1  0.195  0.390  0.310  1.0
  Zr  Zr10  1  0.795  0.591  0.204  1.0
  Zr  Zr11  1  0.805  0.610  0.690  1.0
  Zr  Zr12  1  0.340  0.680  0.030  1.0
  Zr  Zr13  1  0.500  0.000  0.500  1.0
  P  P14  1  0.374  0.748  0.600  1.0
  P  P15  1  0.063  0.126  0.853  1.0
  P  P16  1  0.626  0.252  0.400  1.0
  P  P17  1  0.631  0.261  0.659  1.0
  P  P18  1  0.937  0.874  0.147  1.0
  P  P19  1  0.178  0.356  0.111  1.0
  P  P20  1  0.369  0.739  0.341  1.0
  P  P21  1  0.822  0.644  0.889  1.0
[/CIF]
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