The material described by Rb2Cu3P4(O3F)4 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(2)O3F tetrahedra and corners with three equivalent P(1)O3F tetrahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one F(1) atom to form PO3F tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one F(2) atom to form PO3F tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one Rb(1), one Cu(2), and one P(2) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Cu(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Cu(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one Cu(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Rb(1), one Cu(1), one Cu(2), and one P(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Rb(1) and one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Rb(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2Cu3P4(O3F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.614
_cell_length_b   7.870
_cell_length_c   9.376
_cell_angle_alpha   84.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   706.257
_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
  Rb  Rb0  1  0.540  0.381  0.186  1.0
  Rb  Rb1  1  0.040  0.619  0.314  1.0
  Rb  Rb2  1  0.460  0.619  0.814  1.0
  Rb  Rb3  1  0.960  0.381  0.686  1.0
  Cu  Cu4  1  0.646  0.888  0.184  1.0
  Cu  Cu5  1  0.146  0.112  0.316  1.0
  Cu  Cu6  1  0.354  0.112  0.816  1.0
  Cu  Cu7  1  0.854  0.888  0.684  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  P  P10  1  0.689  0.108  0.888  1.0
  P  P11  1  0.189  0.892  0.612  1.0
  P  P12  1  0.311  0.892  0.112  1.0
  P  P13  1  0.811  0.108  0.388  1.0
  P  P14  1  0.815  0.688  0.982  1.0
  P  P15  1  0.315  0.312  0.518  1.0
  P  P16  1  0.185  0.312  0.018  1.0
  P  P17  1  0.685  0.688  0.482  1.0
  O  O18  1  0.659  0.094  0.049  1.0
  O  O19  1  0.159  0.906  0.451  1.0
  O  O20  1  0.341  0.906  0.951  1.0
  O  O21  1  0.841  0.094  0.549  1.0
  O  O22  1  0.666  0.731  0.027  1.0
  O  O23  1  0.166  0.269  0.473  1.0
  O  O24  1  0.334  0.269  0.973  1.0
  O  O25  1  0.834  0.731  0.527  1.0
  O  O26  1  0.169  0.318  0.179  1.0
  O  O27  1  0.669  0.682  0.321  1.0
  O  O28  1  0.831  0.682  0.821  1.0
  O  O29  1  0.331  0.318  0.679  1.0
  O  O30  1  0.663  0.041  0.354  1.0
  O  O31  1  0.163  0.959  0.146  1.0
  O  O32  1  0.337  0.959  0.646  1.0
  O  O33  1  0.837  0.041  0.854  1.0
  O  O34  1  0.429  0.221  0.442  1.0
  O  O35  1  0.929  0.779  0.058  1.0
  O  O36  1  0.571  0.779  0.558  1.0
  O  O37  1  0.071  0.221  0.942  1.0
  O  O38  1  0.420  0.944  0.214  1.0
  O  O39  1  0.920  0.056  0.286  1.0
  O  O40  1  0.580  0.056  0.786  1.0
  O  O41  1  0.080  0.944  0.714  1.0
  F  F42  1  0.703  0.313  0.853  1.0
  F  F43  1  0.203  0.687  0.647  1.0
  F  F44  1  0.297  0.687  0.147  1.0
  F  F45  1  0.797  0.313  0.353  1.0
  F  F46  1  0.836  0.494  0.046  1.0
  F  F47  1  0.336  0.506  0.454  1.0
  F  F48  1  0.164  0.506  0.954  1.0
  F  F49  1  0.664  0.494  0.546  1.0
[/CIF]
.
The material described by Rb2Cu3P4(O3F)4 crystallizes in the monoclinic P2_1/c space group. Rb(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(4), one O(5), two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form CuO5 trigonal bipyramids that share corners with two equivalent P(2)O3F tetrahedra and corners with three equivalent P(1)O3F tetrahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one F(1) atom to form PO3F tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one F(2) atom to form PO3F tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one Rb(1), one Cu(2), and one P(2) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Cu(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Rb(1), one Cu(1), and one P(2) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one Cu(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Rb(1), one Cu(1), one Cu(2), and one P(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Rb(1) and one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to two equivalent Rb(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2Cu3P4(O3F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.614
_cell_length_b   7.870
_cell_length_c   9.376
_cell_angle_alpha   84.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   706.257
_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
  Rb  Rb0  1  0.540  0.381  0.186  1.0
  Rb  Rb1  1  0.040  0.619  0.314  1.0
  Rb  Rb2  1  0.460  0.619  0.814  1.0
  Rb  Rb3  1  0.960  0.381  0.686  1.0
  Cu  Cu4  1  0.646  0.888  0.184  1.0
  Cu  Cu5  1  0.146  0.112  0.316  1.0
  Cu  Cu6  1  0.354  0.112  0.816  1.0
  Cu  Cu7  1  0.854  0.888  0.684  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  P  P10  1  0.689  0.108  0.888  1.0
  P  P11  1  0.189  0.892  0.612  1.0
  P  P12  1  0.311  0.892  0.112  1.0
  P  P13  1  0.811  0.108  0.388  1.0
  P  P14  1  0.815  0.688  0.982  1.0
  P  P15  1  0.315  0.312  0.518  1.0
  P  P16  1  0.185  0.312  0.018  1.0
  P  P17  1  0.685  0.688  0.482  1.0
  O  O18  1  0.659  0.094  0.049  1.0
  O  O19  1  0.159  0.906  0.451  1.0
  O  O20  1  0.341  0.906  0.951  1.0
  O  O21  1  0.841  0.094  0.549  1.0
  O  O22  1  0.666  0.731  0.027  1.0
  O  O23  1  0.166  0.269  0.473  1.0
  O  O24  1  0.334  0.269  0.973  1.0
  O  O25  1  0.834  0.731  0.527  1.0
  O  O26  1  0.169  0.318  0.179  1.0
  O  O27  1  0.669  0.682  0.321  1.0
  O  O28  1  0.831  0.682  0.821  1.0
  O  O29  1  0.331  0.318  0.679  1.0
  O  O30  1  0.663  0.041  0.354  1.0
  O  O31  1  0.163  0.959  0.146  1.0
  O  O32  1  0.337  0.959  0.646  1.0
  O  O33  1  0.837  0.041  0.854  1.0
  O  O34  1  0.429  0.221  0.442  1.0
  O  O35  1  0.929  0.779  0.058  1.0
  O  O36  1  0.571  0.779  0.558  1.0
  O  O37  1  0.071  0.221  0.942  1.0
  O  O38  1  0.420  0.944  0.214  1.0
  O  O39  1  0.920  0.056  0.286  1.0
  O  O40  1  0.580  0.056  0.786  1.0
  O  O41  1  0.080  0.944  0.714  1.0
  F  F42  1  0.703  0.313  0.853  1.0
  F  F43  1  0.203  0.687  0.647  1.0
  F  F44  1  0.297  0.687  0.147  1.0
  F  F45  1  0.797  0.313  0.353  1.0
  F  F46  1  0.836  0.494  0.046  1.0
  F  F47  1  0.336  0.506  0.454  1.0
  F  F48  1  0.164  0.506  0.954  1.0
  F  F49  1  0.664  0.494  0.546  1.0
[/CIF]
.