The material described by BAs5(Pb3O10)2 crystallizes in the tetragonal P-4 space group. B(1) is bonded to four equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Pb site, Pb(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted PbO5 square pyramids that share  a cornercorner with one As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, and  an edgeedge with one Pb(2)O5 square pyramid. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with four equivalent Pb(2)O5 square pyramids and  a cornercorner with one B(1)O4 tetrahedra. In the second As site, As(2) is bonded to four equivalent O(3) atoms to form AsO4 tetrahedra that share corners with four equivalent Pb(2)O5 square pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1) and one As(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Pb(1), one Pb(2), and one As(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one As(1) atom. is represented by the CIF card [CIF]
data_BAs5(Pb3O10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.337
_cell_length_b   7.337
_cell_length_c   10.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.946
_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
  B  B0  1  0.500  0.500  0.000  1.0
  As  As1  1  0.683  0.707  0.215  1.0
  As  As2  1  0.317  0.293  0.215  1.0
  As  As3  1  0.293  0.683  0.785  1.0
  As  As4  1  0.000  0.000  0.500  1.0
  As  As5  1  0.707  0.317  0.785  1.0
  Pb  Pb6  1  0.000  0.500  0.503  1.0
  Pb  Pb7  1  0.203  0.202  0.809  1.0
  Pb  Pb8  1  0.797  0.798  0.809  1.0
  Pb  Pb9  1  0.500  0.000  0.497  1.0
  Pb  Pb10  1  0.202  0.797  0.191  1.0
  Pb  Pb11  1  0.798  0.203  0.191  1.0
  O  O12  1  0.790  0.521  0.278  1.0
  O  O13  1  0.665  0.454  0.924  1.0
  O  O14  1  0.156  0.869  0.416  1.0
  O  O15  1  0.521  0.210  0.722  1.0
  O  O16  1  0.517  0.798  0.313  1.0
  O  O17  1  0.155  0.137  0.167  1.0
  O  O18  1  0.844  0.131  0.416  1.0
  O  O19  1  0.131  0.156  0.584  1.0
  O  O20  1  0.798  0.483  0.687  1.0
  O  O21  1  0.210  0.479  0.278  1.0
  O  O22  1  0.454  0.335  0.076  1.0
  O  O23  1  0.546  0.665  0.076  1.0
  O  O24  1  0.863  0.155  0.833  1.0
  O  O25  1  0.483  0.202  0.313  1.0
  O  O26  1  0.202  0.517  0.687  1.0
  O  O27  1  0.845  0.863  0.167  1.0
  O  O28  1  0.137  0.845  0.833  1.0
  O  O29  1  0.335  0.546  0.924  1.0
  O  O30  1  0.479  0.790  0.722  1.0
  O  O31  1  0.869  0.844  0.584  1.0
[/CIF]
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The material described by BAs5(Pb3O10)2 crystallizes in the tetragonal P-4 space group. B(1) is bonded to four equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Pb site, Pb(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted PbO5 square pyramids that share  a cornercorner with one As(2)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, and  an edgeedge with one Pb(2)O5 square pyramid. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with four equivalent Pb(2)O5 square pyramids and  a cornercorner with one B(1)O4 tetrahedra. In the second As site, As(2) is bonded to four equivalent O(3) atoms to form AsO4 tetrahedra that share corners with four equivalent Pb(2)O5 square pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1) and one As(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Pb(1), one Pb(2), and one As(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(2), and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one As(1) atom. is represented by the CIF card [CIF]
data_BAs5(Pb3O10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.337
_cell_length_b   7.337
_cell_length_c   10.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.946
_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
  B  B0  1  0.500  0.500  0.000  1.0
  As  As1  1  0.683  0.707  0.215  1.0
  As  As2  1  0.317  0.293  0.215  1.0
  As  As3  1  0.293  0.683  0.785  1.0
  As  As4  1  0.000  0.000  0.500  1.0
  As  As5  1  0.707  0.317  0.785  1.0
  Pb  Pb6  1  0.000  0.500  0.503  1.0
  Pb  Pb7  1  0.203  0.202  0.809  1.0
  Pb  Pb8  1  0.797  0.798  0.809  1.0
  Pb  Pb9  1  0.500  0.000  0.497  1.0
  Pb  Pb10  1  0.202  0.797  0.191  1.0
  Pb  Pb11  1  0.798  0.203  0.191  1.0
  O  O12  1  0.790  0.521  0.278  1.0
  O  O13  1  0.665  0.454  0.924  1.0
  O  O14  1  0.156  0.869  0.416  1.0
  O  O15  1  0.521  0.210  0.722  1.0
  O  O16  1  0.517  0.798  0.313  1.0
  O  O17  1  0.155  0.137  0.167  1.0
  O  O18  1  0.844  0.131  0.416  1.0
  O  O19  1  0.131  0.156  0.584  1.0
  O  O20  1  0.798  0.483  0.687  1.0
  O  O21  1  0.210  0.479  0.278  1.0
  O  O22  1  0.454  0.335  0.076  1.0
  O  O23  1  0.546  0.665  0.076  1.0
  O  O24  1  0.863  0.155  0.833  1.0
  O  O25  1  0.483  0.202  0.313  1.0
  O  O26  1  0.202  0.517  0.687  1.0
  O  O27  1  0.845  0.863  0.167  1.0
  O  O28  1  0.137  0.845  0.833  1.0
  O  O29  1  0.335  0.546  0.924  1.0
  O  O30  1  0.479  0.790  0.722  1.0
  O  O31  1  0.869  0.844  0.584  1.0
[/CIF]
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