The material described by BaCu2(PO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Cu(2), one Cu(4), one P(1), one P(2), one O(1), one O(14), one O(7), one O(9), two equivalent O(16), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(7), and two equivalent O(12) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one P(2), one O(11), one O(15), one O(3), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ba(1), one O(3), one O(5), one O(8), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a 1-coordinate geometry to one O(14), one O(2), and one O(6) atom. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Ba(1), one O(1), one O(16), one O(4), and one O(6) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Ba(1), one O(2), one O(4), one O(7), and one O(8) atom. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ba(1), one Cu(1), one O(14), one O(15), one O(16), and one O(5) atom. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(11), and one O(6) atom. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one O(12), one O(13), one O(3), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(4), and one P(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(3), one P(1), and one O(8) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(2), one P(1), and one O(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Cu(1), one P(2), and one O(16) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(4), one P(2), and one O(15) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.354
_cell_length_b   9.389
_cell_length_c   10.702
_cell_angle_alpha   106.929
_cell_angle_beta   101.712
_cell_angle_gamma   115.371
_symmetry_Int_Tables_number   1
_cell_volume   751.727
_cell_formula_units_Z   4
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  0.757  0.754  0.003  1.0
  Ba  Ba1  1  0.243  0.246  0.997  1.0
  Ba  Ba2  1  0.222  0.238  0.514  1.0
  Ba  Ba3  1  0.778  0.762  0.486  1.0
  Cu  Cu4  1  0.806  0.470  0.293  1.0
  Cu  Cu5  1  0.229  0.886  0.801  1.0
  Cu  Cu6  1  0.674  0.020  0.689  1.0
  Cu  Cu7  1  0.288  0.636  0.196  1.0
  Cu  Cu8  1  0.194  0.530  0.707  1.0
  Cu  Cu9  1  0.771  0.114  0.199  1.0
  Cu  Cu10  1  0.712  0.364  0.804  1.0
  Cu  Cu11  1  0.326  0.980  0.311  1.0
  P  P12  1  0.078  0.809  0.135  1.0
  P  P13  1  0.421  0.703  0.867  1.0
  P  P14  1  0.567  0.291  0.628  1.0
  P  P15  1  0.938  0.217  0.360  1.0
  P  P16  1  0.433  0.709  0.372  1.0
  P  P17  1  0.062  0.783  0.640  1.0
  P  P18  1  0.579  0.297  0.133  1.0
  P  P19  1  0.922  0.191  0.865  1.0
  O  O20  1  0.530  0.366  0.743  1.0
  O  O21  1  0.820  0.054  0.818  1.0
  O  O22  1  0.207  0.748  0.658  1.0
  O  O23  1  0.113  0.659  0.149  1.0
  O  O24  1  0.585  0.128  0.162  1.0
  O  O25  1  0.299  0.756  0.343  1.0
  O  O26  1  0.701  0.244  0.657  1.0
  O  O27  1  0.126  0.285  0.771  1.0
  O  O28  1  0.874  0.715  0.229  1.0
  O  O29  1  0.887  0.341  0.851  1.0
  O  O30  1  0.890  0.100  0.019  1.0
  O  O31  1  0.037  0.871  0.748  1.0
  O  O32  1  0.793  0.252  0.342  1.0
  O  O33  1  0.402  0.140  0.641  1.0
  O  O34  1  0.110  0.900  0.981  1.0
  O  O35  1  0.345  0.561  0.517  1.0
  O  O36  1  0.133  0.919  0.491  1.0
  O  O37  1  0.963  0.129  0.252  1.0
  O  O38  1  0.892  0.628  0.668  1.0
  O  O39  1  0.108  0.372  0.332  1.0
  O  O40  1  0.598  0.860  0.359  1.0
  O  O41  1  0.655  0.439  0.483  1.0
  O  O42  1  0.605  0.772  0.745  1.0
  O  O43  1  0.867  0.081  0.509  1.0
  O  O44  1  0.415  0.872  0.838  1.0
  O  O45  1  0.732  0.447  0.135  1.0
  O  O46  1  0.395  0.228  0.255  1.0
  O  O47  1  0.268  0.553  0.865  1.0
  O  O48  1  0.572  0.358  0.990  1.0
  O  O49  1  0.470  0.634  0.257  1.0
  O  O50  1  0.428  0.642  0.010  1.0
  O  O51  1  0.180  0.946  0.182  1.0
[/CIF]
.
The material described by BaCu2(PO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one Cu(2), one Cu(4), one P(1), one P(2), one O(1), one O(14), one O(7), one O(9), two equivalent O(16), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(7), and two equivalent O(12) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one P(2), one O(11), one O(15), one O(3), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ba(1), one O(3), one O(5), one O(8), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a 1-coordinate geometry to one O(14), one O(2), and one O(6) atom. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Ba(1), one O(1), one O(16), one O(4), and one O(6) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Ba(1), one O(2), one O(4), one O(7), and one O(8) atom. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Ba(1), one Cu(1), one O(14), one O(15), one O(16), and one O(5) atom. In the third P site, P(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(11), and one O(6) atom. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one O(12), one O(13), one O(3), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(4), and one P(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(3), one P(1), and one O(8) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Cu(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(2), one P(1), and one O(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Cu(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Cu(1), one P(2), and one O(16) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Cu(4), one P(2), and one O(15) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.354
_cell_length_b   9.389
_cell_length_c   10.702
_cell_angle_alpha   106.929
_cell_angle_beta   101.712
_cell_angle_gamma   115.371
_symmetry_Int_Tables_number   1
_cell_volume   751.727
_cell_formula_units_Z   4
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  0.757  0.754  0.003  1.0
  Ba  Ba1  1  0.243  0.246  0.997  1.0
  Ba  Ba2  1  0.222  0.238  0.514  1.0
  Ba  Ba3  1  0.778  0.762  0.486  1.0
  Cu  Cu4  1  0.806  0.470  0.293  1.0
  Cu  Cu5  1  0.229  0.886  0.801  1.0
  Cu  Cu6  1  0.674  0.020  0.689  1.0
  Cu  Cu7  1  0.288  0.636  0.196  1.0
  Cu  Cu8  1  0.194  0.530  0.707  1.0
  Cu  Cu9  1  0.771  0.114  0.199  1.0
  Cu  Cu10  1  0.712  0.364  0.804  1.0
  Cu  Cu11  1  0.326  0.980  0.311  1.0
  P  P12  1  0.078  0.809  0.135  1.0
  P  P13  1  0.421  0.703  0.867  1.0
  P  P14  1  0.567  0.291  0.628  1.0
  P  P15  1  0.938  0.217  0.360  1.0
  P  P16  1  0.433  0.709  0.372  1.0
  P  P17  1  0.062  0.783  0.640  1.0
  P  P18  1  0.579  0.297  0.133  1.0
  P  P19  1  0.922  0.191  0.865  1.0
  O  O20  1  0.530  0.366  0.743  1.0
  O  O21  1  0.820  0.054  0.818  1.0
  O  O22  1  0.207  0.748  0.658  1.0
  O  O23  1  0.113  0.659  0.149  1.0
  O  O24  1  0.585  0.128  0.162  1.0
  O  O25  1  0.299  0.756  0.343  1.0
  O  O26  1  0.701  0.244  0.657  1.0
  O  O27  1  0.126  0.285  0.771  1.0
  O  O28  1  0.874  0.715  0.229  1.0
  O  O29  1  0.887  0.341  0.851  1.0
  O  O30  1  0.890  0.100  0.019  1.0
  O  O31  1  0.037  0.871  0.748  1.0
  O  O32  1  0.793  0.252  0.342  1.0
  O  O33  1  0.402  0.140  0.641  1.0
  O  O34  1  0.110  0.900  0.981  1.0
  O  O35  1  0.345  0.561  0.517  1.0
  O  O36  1  0.133  0.919  0.491  1.0
  O  O37  1  0.963  0.129  0.252  1.0
  O  O38  1  0.892  0.628  0.668  1.0
  O  O39  1  0.108  0.372  0.332  1.0
  O  O40  1  0.598  0.860  0.359  1.0
  O  O41  1  0.655  0.439  0.483  1.0
  O  O42  1  0.605  0.772  0.745  1.0
  O  O43  1  0.867  0.081  0.509  1.0
  O  O44  1  0.415  0.872  0.838  1.0
  O  O45  1  0.732  0.447  0.135  1.0
  O  O46  1  0.395  0.228  0.255  1.0
  O  O47  1  0.268  0.553  0.865  1.0
  O  O48  1  0.572  0.358  0.990  1.0
  O  O49  1  0.470  0.634  0.257  1.0
  O  O50  1  0.428  0.642  0.010  1.0
  O  O51  1  0.180  0.946  0.182  1.0
[/CIF]
.