The material described by Cu2FeBO5 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(19), one O(5), two equivalent O(1), and two equivalent O(15) atoms to form FeO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra and edges with two equivalent Cu(7)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(16), one O(20), one O(6), and two equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded to one O(17), one O(7), two equivalent O(13), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Fe(3)O6 octahedra and edges with two equivalent Cu(7)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), two equivalent O(14), and two equivalent O(16) atoms to form FeO6 octahedra that share corners with two equivalent Cu(1)O5 square pyramids and edges with two equivalent Fe(4)O6 octahedra. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(14), one O(18), one O(8), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and edges with two equivalent Cu(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-84°. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(11), one O(13), one O(15), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(17), one O(2), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one O(1), one O(14), two equivalent O(10), and two equivalent O(18) atoms. In the fifth Cu site, Cu(5) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(4), and two equivalent O(19) atoms. In the sixth Cu site, Cu(6) is bonded in a 6-coordinate geometry to one O(16), one O(3), two equivalent O(12), and two equivalent O(20) atoms. In the seventh Cu site, Cu(7) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form distorted CuO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Cu(7)O6 octahedra. In the eighth Cu site, Cu(8) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted CuO6 octahedra that share edges with two equivalent Cu(8)O6 octahedra and edges with two equivalent Cu(1)O5 square pyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(20), one O(5), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(19), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(18), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(17), and one O(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1), one Cu(4), and one Cu(7) atom to form corner-sharing OFe2Cu2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Fe(2), one Cu(3), and one Cu(8) atom to form OFe2Cu2 tetrahedra that share  a cornercorner with one O(4)Cu4 tetrahedra and corners with two equivalent O(2)Fe2Cu2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Fe(3), one Cu(6), and one Cu(7) atom to form distorted corner-sharing OFe2Cu2 tetrahedra. In the fourth O site, O(4) is bonded to one Cu(5), one Cu(8), and two equivalent Cu(1) atoms to form distorted OCu4 tetrahedra that share  a cornercorner with one O(2)Fe2Cu2 tetrahedra, corners with two equivalent O(4)Cu4 tetrahedra, and corners with two equivalent O(14)Fe2Cu2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Cu(7), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Cu(8), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent Cu(7), and one B(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(8), and one B(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one B(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(4), two equivalent Cu(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(5), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(4), two equivalent Cu(6), and one B(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to two equivalent Fe(3), one Cu(2), and one Cu(3) atom. In the fourteenth O site, O(14) is bonded to two equivalent Fe(4), one Cu(1), and one Cu(4) atom to form distorted OFe2Cu2 trigonal pyramids that share  a cornercorner with one O(1)Fe2Cu2 tetrahedra, corners with two equivalent O(4)Cu4 tetrahedra, and corners with two equivalent O(14)Fe2Cu2 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to two equivalent Fe(1), one Cu(2), and one Cu(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(4), and one Cu(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(3), one Cu(3), and one B(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Cu(1), two equivalent Cu(4), and one B(3) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Cu(5), and one B(2) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Fe(2), two equivalent Cu(6), and one B(1) atom. is represented by the CIF card [CIF]
data_FeCu2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.145
_cell_length_b   9.747
_cell_length_c   12.149
_cell_angle_alpha   89.429
_cell_angle_beta   89.538
_cell_angle_gamma   81.594
_symmetry_Int_Tables_number   1
_cell_volume   368.441
_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
  Fe  Fe0  1  0.939  0.235  0.883  1.0
  Fe  Fe1  1  0.084  0.276  0.379  1.0
  Fe  Fe2  1  0.056  0.766  0.116  1.0
  Fe  Fe3  1  0.009  0.994  0.504  1.0
  Cu  Cu4  1  0.934  0.726  0.619  1.0
  Cu  Cu5  1  0.996  0.501  1.000  1.0
  Cu  Cu6  1  0.550  0.509  0.220  1.0
  Cu  Cu7  1  0.485  0.995  0.723  1.0
  Cu  Cu8  1  0.434  0.490  0.777  1.0
  Cu  Cu9  1  0.525  0.005  0.279  1.0
  Cu  Cu10  1  0.499  1.000  0.000  1.0
  Cu  Cu11  1  0.493  0.502  0.502  1.0
  B  B12  1  0.038  0.237  0.135  1.0
  B  B13  1  0.947  0.265  0.634  1.0
  B  B14  1  0.961  0.764  0.864  1.0
  B  B15  1  0.055  0.734  0.366  1.0
  O  O16  1  0.490  0.100  0.857  1.0
  O  O17  1  0.519  0.401  0.355  1.0
  O  O18  1  0.507  0.901  0.145  1.0
  O  O19  1  0.437  0.592  0.645  1.0
  O  O20  1  0.049  0.161  0.040  1.0
  O  O21  1  0.928  0.339  0.536  1.0
  O  O22  1  0.947  0.840  0.960  1.0
  O  O23  1  0.054  0.658  0.462  1.0
  O  O24  1  0.960  0.381  0.131  1.0
  O  O25  1  0.040  0.122  0.633  1.0
  O  O26  1  0.045  0.620  0.869  1.0
  O  O27  1  0.979  0.878  0.367  1.0
  O  O28  1  0.612  0.630  0.088  1.0
  O  O29  1  0.550  0.899  0.577  1.0
  O  O30  1  0.388  0.371  0.913  1.0
  O  O31  1  0.492  0.109  0.422  1.0
  O  O32  1  0.123  0.669  0.266  1.0
  O  O33  1  0.901  0.828  0.763  1.0
  O  O34  1  0.877  0.331  0.734  1.0
  O  O35  1  0.096  0.173  0.237  1.0
[/CIF]
.
The material described by Cu2FeBO5 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(19), one O(5), two equivalent O(1), and two equivalent O(15) atoms to form FeO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra and edges with two equivalent Cu(7)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(16), one O(20), one O(6), and two equivalent O(2) atoms. In the third Fe site, Fe(3) is bonded to one O(17), one O(7), two equivalent O(13), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Fe(3)O6 octahedra and edges with two equivalent Cu(7)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(12), two equivalent O(14), and two equivalent O(16) atoms to form FeO6 octahedra that share corners with two equivalent Cu(1)O5 square pyramids and edges with two equivalent Fe(4)O6 octahedra. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(14), one O(18), one O(8), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and edges with two equivalent Cu(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-84°. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(11), one O(13), one O(15), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(17), one O(2), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one O(1), one O(14), two equivalent O(10), and two equivalent O(18) atoms. In the fifth Cu site, Cu(5) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(4), and two equivalent O(19) atoms. In the sixth Cu site, Cu(6) is bonded in a 6-coordinate geometry to one O(16), one O(3), two equivalent O(12), and two equivalent O(20) atoms. In the seventh Cu site, Cu(7) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form distorted CuO6 octahedra that share edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Cu(7)O6 octahedra. In the eighth Cu site, Cu(8) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted CuO6 octahedra that share edges with two equivalent Cu(8)O6 octahedra and edges with two equivalent Cu(1)O5 square pyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(20), one O(5), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(19), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(18), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(17), and one O(8) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1), one Cu(4), and one Cu(7) atom to form corner-sharing OFe2Cu2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Fe(2), one Cu(3), and one Cu(8) atom to form OFe2Cu2 tetrahedra that share  a cornercorner with one O(4)Cu4 tetrahedra and corners with two equivalent O(2)Fe2Cu2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Fe(3), one Cu(6), and one Cu(7) atom to form distorted corner-sharing OFe2Cu2 tetrahedra. In the fourth O site, O(4) is bonded to one Cu(5), one Cu(8), and two equivalent Cu(1) atoms to form distorted OCu4 tetrahedra that share  a cornercorner with one O(2)Fe2Cu2 tetrahedra, corners with two equivalent O(4)Cu4 tetrahedra, and corners with two equivalent O(14)Fe2Cu2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Cu(7), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Cu(8), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent Cu(7), and one B(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(8), and one B(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one B(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(4), two equivalent Cu(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(5), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(4), two equivalent Cu(6), and one B(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to two equivalent Fe(3), one Cu(2), and one Cu(3) atom. In the fourteenth O site, O(14) is bonded to two equivalent Fe(4), one Cu(1), and one Cu(4) atom to form distorted OFe2Cu2 trigonal pyramids that share  a cornercorner with one O(1)Fe2Cu2 tetrahedra, corners with two equivalent O(4)Cu4 tetrahedra, and corners with two equivalent O(14)Fe2Cu2 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to two equivalent Fe(1), one Cu(2), and one Cu(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(4), and one Cu(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(3), one Cu(3), and one B(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Cu(1), two equivalent Cu(4), and one B(3) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Cu(5), and one B(2) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Fe(2), two equivalent Cu(6), and one B(1) atom. is represented by the CIF card [CIF]
data_FeCu2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.145
_cell_length_b   9.747
_cell_length_c   12.149
_cell_angle_alpha   89.429
_cell_angle_beta   89.538
_cell_angle_gamma   81.594
_symmetry_Int_Tables_number   1
_cell_volume   368.441
_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
  Fe  Fe0  1  0.939  0.235  0.883  1.0
  Fe  Fe1  1  0.084  0.276  0.379  1.0
  Fe  Fe2  1  0.056  0.766  0.116  1.0
  Fe  Fe3  1  0.009  0.994  0.504  1.0
  Cu  Cu4  1  0.934  0.726  0.619  1.0
  Cu  Cu5  1  0.996  0.501  1.000  1.0
  Cu  Cu6  1  0.550  0.509  0.220  1.0
  Cu  Cu7  1  0.485  0.995  0.723  1.0
  Cu  Cu8  1  0.434  0.490  0.777  1.0
  Cu  Cu9  1  0.525  0.005  0.279  1.0
  Cu  Cu10  1  0.499  1.000  0.000  1.0
  Cu  Cu11  1  0.493  0.502  0.502  1.0
  B  B12  1  0.038  0.237  0.135  1.0
  B  B13  1  0.947  0.265  0.634  1.0
  B  B14  1  0.961  0.764  0.864  1.0
  B  B15  1  0.055  0.734  0.366  1.0
  O  O16  1  0.490  0.100  0.857  1.0
  O  O17  1  0.519  0.401  0.355  1.0
  O  O18  1  0.507  0.901  0.145  1.0
  O  O19  1  0.437  0.592  0.645  1.0
  O  O20  1  0.049  0.161  0.040  1.0
  O  O21  1  0.928  0.339  0.536  1.0
  O  O22  1  0.947  0.840  0.960  1.0
  O  O23  1  0.054  0.658  0.462  1.0
  O  O24  1  0.960  0.381  0.131  1.0
  O  O25  1  0.040  0.122  0.633  1.0
  O  O26  1  0.045  0.620  0.869  1.0
  O  O27  1  0.979  0.878  0.367  1.0
  O  O28  1  0.612  0.630  0.088  1.0
  O  O29  1  0.550  0.899  0.577  1.0
  O  O30  1  0.388  0.371  0.913  1.0
  O  O31  1  0.492  0.109  0.422  1.0
  O  O32  1  0.123  0.669  0.266  1.0
  O  O33  1  0.901  0.828  0.763  1.0
  O  O34  1  0.877  0.331  0.734  1.0
  O  O35  1  0.096  0.173  0.237  1.0
[/CIF]
.