The material described by Ba2MgCu(PO4)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mg(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), one Mg(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba2MgCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.897
_cell_length_b   9.409
_cell_length_c   6.762
_cell_angle_alpha   109.816
_cell_angle_beta   84.960
_cell_angle_gamma   127.850
_symmetry_Int_Tables_number   1
_cell_volume   275.056
_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
  Ba  Ba0  1  0.839  0.605  0.787  1.0
  Ba  Ba1  1  0.161  0.395  0.213  1.0
  Mg  Mg2  1  1.000  0.000  0.500  1.0
  Cu  Cu3  1  0.500  1.000  0.500  1.0
  P  P4  1  0.907  0.672  0.308  1.0
  P  P5  1  0.093  0.328  0.692  1.0
  O  O6  1  0.257  0.286  0.512  1.0
  O  O7  1  0.153  0.693  0.420  1.0
  O  O8  1  0.743  0.714  0.488  1.0
  O  O9  1  0.847  0.307  0.580  1.0
  O  O10  1  0.700  0.471  0.132  1.0
  O  O11  1  0.965  0.164  0.783  1.0
  O  O12  1  0.035  0.836  0.217  1.0
  O  O13  1  0.300  0.529  0.868  1.0
[/CIF]
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The material described by Ba2MgCu(PO4)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Cu(1) is bonded in a linear geometry to two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mg(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), one Mg(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Ba2MgCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.897
_cell_length_b   9.409
_cell_length_c   6.762
_cell_angle_alpha   109.816
_cell_angle_beta   84.960
_cell_angle_gamma   127.850
_symmetry_Int_Tables_number   1
_cell_volume   275.056
_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
  Ba  Ba0  1  0.839  0.605  0.787  1.0
  Ba  Ba1  1  0.161  0.395  0.213  1.0
  Mg  Mg2  1  1.000  0.000  0.500  1.0
  Cu  Cu3  1  0.500  1.000  0.500  1.0
  P  P4  1  0.907  0.672  0.308  1.0
  P  P5  1  0.093  0.328  0.692  1.0
  O  O6  1  0.257  0.286  0.512  1.0
  O  O7  1  0.153  0.693  0.420  1.0
  O  O8  1  0.743  0.714  0.488  1.0
  O  O9  1  0.847  0.307  0.580  1.0
  O  O10  1  0.700  0.471  0.132  1.0
  O  O11  1  0.965  0.164  0.783  1.0
  O  O12  1  0.035  0.836  0.217  1.0
  O  O13  1  0.300  0.529  0.868  1.0
[/CIF]
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