The material described by BaCdP2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(7) atoms. Cd(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CdO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cd(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Cd(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cd(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Cd(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Cd(1), and one P(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Cd(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Cd(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cd(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCdP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   7.176
_cell_length_c   7.775
_cell_angle_alpha   101.584
_cell_angle_beta   89.416
_cell_angle_gamma   93.621
_symmetry_Int_Tables_number   1
_cell_volume   313.126
_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
  Ba  Ba0  1  0.237  0.764  0.438  1.0
  Ba  Ba1  1  0.763  0.236  0.562  1.0
  Cd  Cd2  1  0.211  0.653  0.901  1.0
  Cd  Cd3  1  0.789  0.347  0.099  1.0
  P  P4  1  0.719  0.832  0.095  1.0
  P  P5  1  0.281  0.168  0.905  1.0
  P  P6  1  0.720  0.733  0.703  1.0
  P  P7  1  0.280  0.267  0.297  1.0
  O  O8  1  0.474  0.739  0.119  1.0
  O  O9  1  0.526  0.261  0.881  1.0
  O  O10  1  0.768  0.027  0.211  1.0
  O  O11  1  0.232  0.973  0.789  1.0
  O  O12  1  0.908  0.687  0.108  1.0
  O  O13  1  0.092  0.313  0.892  1.0
  O  O14  1  0.491  0.606  0.690  1.0
  O  O15  1  0.509  0.394  0.310  1.0
  O  O16  1  0.067  0.391  0.314  1.0
  O  O17  1  0.933  0.609  0.686  1.0
  O  O18  1  0.267  0.128  0.104  1.0
  O  O19  1  0.733  0.872  0.896  1.0
  O  O20  1  0.271  0.138  0.432  1.0
  O  O21  1  0.729  0.862  0.568  1.0
[/CIF]
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The material described by BaCdP2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(3), two equivalent O(4), two equivalent O(5), and three equivalent O(7) atoms. Cd(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted CdO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cd(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Cd(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cd(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Cd(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Cd(1), and one P(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Cd(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Cd(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cd(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCdP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   7.176
_cell_length_c   7.775
_cell_angle_alpha   101.584
_cell_angle_beta   89.416
_cell_angle_gamma   93.621
_symmetry_Int_Tables_number   1
_cell_volume   313.126
_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
  Ba  Ba0  1  0.237  0.764  0.438  1.0
  Ba  Ba1  1  0.763  0.236  0.562  1.0
  Cd  Cd2  1  0.211  0.653  0.901  1.0
  Cd  Cd3  1  0.789  0.347  0.099  1.0
  P  P4  1  0.719  0.832  0.095  1.0
  P  P5  1  0.281  0.168  0.905  1.0
  P  P6  1  0.720  0.733  0.703  1.0
  P  P7  1  0.280  0.267  0.297  1.0
  O  O8  1  0.474  0.739  0.119  1.0
  O  O9  1  0.526  0.261  0.881  1.0
  O  O10  1  0.768  0.027  0.211  1.0
  O  O11  1  0.232  0.973  0.789  1.0
  O  O12  1  0.908  0.687  0.108  1.0
  O  O13  1  0.092  0.313  0.892  1.0
  O  O14  1  0.491  0.606  0.690  1.0
  O  O15  1  0.509  0.394  0.310  1.0
  O  O16  1  0.067  0.391  0.314  1.0
  O  O17  1  0.933  0.609  0.686  1.0
  O  O18  1  0.267  0.128  0.104  1.0
  O  O19  1  0.733  0.872  0.896  1.0
  O  O20  1  0.271  0.138  0.432  1.0
  O  O21  1  0.729  0.862  0.568  1.0
[/CIF]
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