The material described by Cu2Zn(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(1), one O(4), and two equivalent O(3) atoms. Zn(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(4) atoms to form corner-sharing ZnO5 square pyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Cu(1), one Cu(2), and two equivalent Zn(1) atoms to form corner-sharing OZn2Cu2 tetrahedra. In the second O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one Zn(1), and one B(2) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one B(1), and one B(2) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Cu(2), one Zn(1), and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted T-shaped geometry to one Cu(1), one Zn(1), and one B(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.933
_cell_length_b   3.374
_cell_length_c   9.360
_cell_angle_alpha   83.027
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.149
_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
  Zn  Zn0  1  0.138  0.267  0.864  1.0
  Zn  Zn1  1  0.862  0.733  0.136  1.0
  Zn  Zn2  1  0.638  0.733  0.636  1.0
  Zn  Zn3  1  0.362  0.267  0.364  1.0
  Cu  Cu4  1  0.259  0.847  0.623  1.0
  Cu  Cu5  1  0.741  0.153  0.377  1.0
  Cu  Cu6  1  0.759  0.153  0.877  1.0
  Cu  Cu7  1  0.241  0.847  0.123  1.0
  Cu  Cu8  1  0.043  0.799  0.635  1.0
  Cu  Cu9  1  0.957  0.201  0.365  1.0
  Cu  Cu10  1  0.543  0.201  0.865  1.0
  Cu  Cu11  1  0.457  0.799  0.135  1.0
  B  B12  1  0.421  0.667  0.667  1.0
  B  B13  1  0.579  0.333  0.333  1.0
  B  B14  1  0.921  0.333  0.833  1.0
  B  B15  1  0.079  0.667  0.167  1.0
  B  B16  1  0.848  0.682  0.596  1.0
  B  B17  1  0.152  0.318  0.404  1.0
  B  B18  1  0.348  0.318  0.904  1.0
  B  B19  1  0.652  0.682  0.096  1.0
  O  O20  1  0.007  0.391  0.794  1.0
  O  O21  1  0.993  0.609  0.206  1.0
  O  O22  1  0.507  0.609  0.706  1.0
  O  O23  1  0.493  0.391  0.294  1.0
  O  O24  1  0.384  0.862  0.545  1.0
  O  O25  1  0.616  0.138  0.455  1.0
  O  O26  1  0.884  0.138  0.955  1.0
  O  O27  1  0.116  0.862  0.045  1.0
  O  O28  1  0.926  0.818  0.536  1.0
  O  O29  1  0.074  0.182  0.464  1.0
  O  O30  1  0.426  0.182  0.964  1.0
  O  O31  1  0.574  0.818  0.036  1.0
  O  O32  1  0.155  0.807  0.738  1.0
  O  O33  1  0.845  0.193  0.262  1.0
  O  O34  1  0.655  0.193  0.762  1.0
  O  O35  1  0.345  0.807  0.238  1.0
  O  O36  1  0.766  0.730  0.532  1.0
  O  O37  1  0.234  0.270  0.468  1.0
  O  O38  1  0.266  0.270  0.968  1.0
  O  O39  1  0.734  0.730  0.032  1.0
  O  O40  1  0.349  0.525  0.763  1.0
  O  O41  1  0.651  0.475  0.237  1.0
  O  O42  1  0.849  0.475  0.737  1.0
  O  O43  1  0.151  0.525  0.263  1.0
[/CIF]
.
The material described by Cu2Zn(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), and two equivalent O(5) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(1), one O(4), and two equivalent O(3) atoms. Zn(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(4) atoms to form corner-sharing ZnO5 square pyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Cu(1), one Cu(2), and two equivalent Zn(1) atoms to form corner-sharing OZn2Cu2 tetrahedra. In the second O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one Zn(1), and one B(2) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one B(1), and one B(2) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Cu(2), one Zn(1), and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted T-shaped geometry to one Cu(1), one Zn(1), and one B(1) atom. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.933
_cell_length_b   3.374
_cell_length_c   9.360
_cell_angle_alpha   83.027
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.149
_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
  Zn  Zn0  1  0.138  0.267  0.864  1.0
  Zn  Zn1  1  0.862  0.733  0.136  1.0
  Zn  Zn2  1  0.638  0.733  0.636  1.0
  Zn  Zn3  1  0.362  0.267  0.364  1.0
  Cu  Cu4  1  0.259  0.847  0.623  1.0
  Cu  Cu5  1  0.741  0.153  0.377  1.0
  Cu  Cu6  1  0.759  0.153  0.877  1.0
  Cu  Cu7  1  0.241  0.847  0.123  1.0
  Cu  Cu8  1  0.043  0.799  0.635  1.0
  Cu  Cu9  1  0.957  0.201  0.365  1.0
  Cu  Cu10  1  0.543  0.201  0.865  1.0
  Cu  Cu11  1  0.457  0.799  0.135  1.0
  B  B12  1  0.421  0.667  0.667  1.0
  B  B13  1  0.579  0.333  0.333  1.0
  B  B14  1  0.921  0.333  0.833  1.0
  B  B15  1  0.079  0.667  0.167  1.0
  B  B16  1  0.848  0.682  0.596  1.0
  B  B17  1  0.152  0.318  0.404  1.0
  B  B18  1  0.348  0.318  0.904  1.0
  B  B19  1  0.652  0.682  0.096  1.0
  O  O20  1  0.007  0.391  0.794  1.0
  O  O21  1  0.993  0.609  0.206  1.0
  O  O22  1  0.507  0.609  0.706  1.0
  O  O23  1  0.493  0.391  0.294  1.0
  O  O24  1  0.384  0.862  0.545  1.0
  O  O25  1  0.616  0.138  0.455  1.0
  O  O26  1  0.884  0.138  0.955  1.0
  O  O27  1  0.116  0.862  0.045  1.0
  O  O28  1  0.926  0.818  0.536  1.0
  O  O29  1  0.074  0.182  0.464  1.0
  O  O30  1  0.426  0.182  0.964  1.0
  O  O31  1  0.574  0.818  0.036  1.0
  O  O32  1  0.155  0.807  0.738  1.0
  O  O33  1  0.845  0.193  0.262  1.0
  O  O34  1  0.655  0.193  0.762  1.0
  O  O35  1  0.345  0.807  0.238  1.0
  O  O36  1  0.766  0.730  0.532  1.0
  O  O37  1  0.234  0.270  0.468  1.0
  O  O38  1  0.266  0.270  0.968  1.0
  O  O39  1  0.734  0.730  0.032  1.0
  O  O40  1  0.349  0.525  0.763  1.0
  O  O41  1  0.651  0.475  0.237  1.0
  O  O42  1  0.849  0.475  0.737  1.0
  O  O43  1  0.151  0.525  0.263  1.0
[/CIF]
.