The material described by KBaBP2O8 crystallizes in the monoclinic Cc space group. K(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(7), one O(8), two equivalent O(2), and two equivalent O(3) atoms. B(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form BO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. is represented by the CIF card [CIF]
data_KBaB(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.281
_cell_length_b   7.281
_cell_length_c   8.881
_cell_angle_alpha   66.182
_cell_angle_beta   66.182
_cell_angle_gamma   89.957
_symmetry_Int_Tables_number   1
_cell_volume   386.561
_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
  K  K0  1  0.236  0.374  0.250  1.0
  K  K1  1  0.374  0.236  0.750  1.0
  Ba  Ba2  1  0.507  0.874  0.251  1.0
  Ba  Ba3  1  0.874  0.507  0.751  1.0
  B  B4  1  0.748  0.003  0.500  1.0
  B  B5  1  0.003  0.748  0.000  1.0
  P  P6  1  0.727  0.376  0.249  1.0
  P  P7  1  0.027  0.875  0.251  1.0
  P  P8  1  0.376  0.727  0.749  1.0
  P  P9  1  0.875  0.027  0.751  1.0
  O  O10  1  0.568  0.485  0.335  1.0
  O  O11  1  0.659  0.271  0.156  1.0
  O  O12  1  0.093  0.680  0.349  1.0
  O  O13  1  0.189  0.065  0.161  1.0
  O  O14  1  0.271  0.659  0.656  1.0
  O  O15  1  0.680  0.093  0.849  1.0
  O  O16  1  0.065  0.189  0.661  1.0
  O  O17  1  0.485  0.568  0.835  1.0
  O  O18  1  0.797  0.225  0.393  1.0
  O  O19  1  0.942  0.524  0.105  1.0
  O  O20  1  0.809  0.887  0.390  1.0
  O  O21  1  0.950  0.861  0.111  1.0
  O  O22  1  0.524  0.942  0.605  1.0
  O  O23  1  0.887  0.809  0.890  1.0
  O  O24  1  0.861  0.950  0.611  1.0
  O  O25  1  0.225  0.797  0.893  1.0
[/CIF]
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The material described by KBaBP2O8 crystallizes in the monoclinic Cc space group. K(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(7), one O(8), two equivalent O(2), and two equivalent O(3) atoms. B(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form BO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one B(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. is represented by the CIF card [CIF]
data_KBaB(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.281
_cell_length_b   7.281
_cell_length_c   8.881
_cell_angle_alpha   66.182
_cell_angle_beta   66.182
_cell_angle_gamma   89.957
_symmetry_Int_Tables_number   1
_cell_volume   386.561
_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
  K  K0  1  0.236  0.374  0.250  1.0
  K  K1  1  0.374  0.236  0.750  1.0
  Ba  Ba2  1  0.507  0.874  0.251  1.0
  Ba  Ba3  1  0.874  0.507  0.751  1.0
  B  B4  1  0.748  0.003  0.500  1.0
  B  B5  1  0.003  0.748  0.000  1.0
  P  P6  1  0.727  0.376  0.249  1.0
  P  P7  1  0.027  0.875  0.251  1.0
  P  P8  1  0.376  0.727  0.749  1.0
  P  P9  1  0.875  0.027  0.751  1.0
  O  O10  1  0.568  0.485  0.335  1.0
  O  O11  1  0.659  0.271  0.156  1.0
  O  O12  1  0.093  0.680  0.349  1.0
  O  O13  1  0.189  0.065  0.161  1.0
  O  O14  1  0.271  0.659  0.656  1.0
  O  O15  1  0.680  0.093  0.849  1.0
  O  O16  1  0.065  0.189  0.661  1.0
  O  O17  1  0.485  0.568  0.835  1.0
  O  O18  1  0.797  0.225  0.393  1.0
  O  O19  1  0.942  0.524  0.105  1.0
  O  O20  1  0.809  0.887  0.390  1.0
  O  O21  1  0.950  0.861  0.111  1.0
  O  O22  1  0.524  0.942  0.605  1.0
  O  O23  1  0.887  0.809  0.890  1.0
  O  O24  1  0.861  0.950  0.611  1.0
  O  O25  1  0.225  0.797  0.893  1.0
[/CIF]
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