The material described by MgV4(CuO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Cu(2), one O(1), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(5), and one O(9) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(2), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Mg(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(11), and one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), one V(3), and one Cu(3) atom. In the second O site, O(2) is bonded to one Mg(1), one V(1), one V(3), and one Cu(1) atom to form OMgV2Cu trigonal pyramids that share  a cornercorner with one O(4)V2Cu2 trigonal pyramid, corners with three equivalent O(6)V2Cu2 trigonal pyramids, and  an edgeedge with one O(9)MgV2Cu trigonal pyramid. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(2), and one Cu(2) atom. In the fourth O site, O(4) is bonded to one V(2), one V(4), one Cu(1), and one Cu(2) atom to form distorted OV2Cu2 trigonal pyramids that share  a cornercorner with one O(2)MgV2Cu trigonal pyramid, corners with three equivalent O(9)MgV2Cu trigonal pyramids, and  an edgeedge with one O(6)V2Cu2 trigonal pyramid. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one V(1), one V(3), one Cu(1), and one Cu(2) atom to form distorted OV2Cu2 trigonal pyramids that share  a cornercorner with one O(9)MgV2Cu trigonal pyramid, corners with three equivalent O(2)MgV2Cu trigonal pyramids, and  an edgeedge with one O(4)V2Cu2 trigonal pyramid. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(3), one V(4), and one Cu(2) atom. In the ninth O site, O(9) is bonded to one Mg(1), one V(2), one V(4), and one Cu(1) atom to form OMgV2Cu trigonal pyramids that share  a cornercorner with one O(6)V2Cu2 trigonal pyramid, corners with three equivalent O(4)V2Cu2 trigonal pyramids, and  an edgeedge with one O(2)MgV2Cu trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one V(2), one V(3), one Cu(2), and one Cu(3) atom. is represented by the CIF card [CIF]
data_MgV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.619
_cell_length_b   6.340
_cell_length_c   6.457
_cell_angle_alpha   107.741
_cell_angle_beta   110.687
_cell_angle_gamma   107.845
_symmetry_Int_Tables_number   1
_cell_volume   213.762
_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
  Mg  Mg0  1  0.674  0.539  0.134  1.0
  V  V1  1  0.522  0.505  0.515  1.0
  V  V2  1  0.012  0.508  0.015  1.0
  V  V3  1  0.014  0.001  0.506  1.0
  V  V4  1  0.526  0.998  0.008  1.0
  Cu  Cu5  1  0.019  0.511  0.510  1.0
  Cu  Cu6  1  0.285  0.424  0.861  1.0
  Cu  Cu7  1  0.520  0.007  0.513  1.0
  O  O8  1  0.126  0.824  0.325  1.0
  O  O9  1  0.822  0.685  0.501  1.0
  O  O10  1  0.316  0.504  0.192  1.0
  O  O11  1  0.211  0.699  0.884  1.0
  O  O12  1  0.739  0.527  0.840  1.0
  O  O13  1  0.214  0.329  0.523  1.0
  O  O14  1  0.715  0.894  0.195  1.0
  O  O15  1  0.346  0.137  0.838  1.0
  O  O16  1  0.834  0.320  0.142  1.0
  O  O17  1  0.528  0.814  0.695  1.0
  O  O18  1  0.508  0.201  0.332  1.0
  O  O19  1  0.892  0.178  0.692  1.0
[/CIF]
.
The material described by MgV4(CuO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 8-coordinate geometry to one Cu(2), one O(1), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(3), one O(4), one O(5), and one O(9) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(2), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. In the fourth V site, V(4) is bonded to one O(10), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(4), one O(6), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one Mg(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(11), and one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), one V(3), and one Cu(3) atom. In the second O site, O(2) is bonded to one Mg(1), one V(1), one V(3), and one Cu(1) atom to form OMgV2Cu trigonal pyramids that share  a cornercorner with one O(4)V2Cu2 trigonal pyramid, corners with three equivalent O(6)V2Cu2 trigonal pyramids, and  an edgeedge with one O(9)MgV2Cu trigonal pyramid. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), one V(2), and one Cu(2) atom. In the fourth O site, O(4) is bonded to one V(2), one V(4), one Cu(1), and one Cu(2) atom to form distorted OV2Cu2 trigonal pyramids that share  a cornercorner with one O(2)MgV2Cu trigonal pyramid, corners with three equivalent O(9)MgV2Cu trigonal pyramids, and  an edgeedge with one O(6)V2Cu2 trigonal pyramid. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one V(1), one V(3), one Cu(1), and one Cu(2) atom to form distorted OV2Cu2 trigonal pyramids that share  a cornercorner with one O(9)MgV2Cu trigonal pyramid, corners with three equivalent O(2)MgV2Cu trigonal pyramids, and  an edgeedge with one O(4)V2Cu2 trigonal pyramid. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(3), one V(4), and one Cu(2) atom. In the ninth O site, O(9) is bonded to one Mg(1), one V(2), one V(4), and one Cu(1) atom to form OMgV2Cu trigonal pyramids that share  a cornercorner with one O(6)V2Cu2 trigonal pyramid, corners with three equivalent O(4)V2Cu2 trigonal pyramids, and  an edgeedge with one O(2)MgV2Cu trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one V(2), one V(3), one Cu(2), and one Cu(3) atom. is represented by the CIF card [CIF]
data_MgV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.619
_cell_length_b   6.340
_cell_length_c   6.457
_cell_angle_alpha   107.741
_cell_angle_beta   110.687
_cell_angle_gamma   107.845
_symmetry_Int_Tables_number   1
_cell_volume   213.762
_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
  Mg  Mg0  1  0.674  0.539  0.134  1.0
  V  V1  1  0.522  0.505  0.515  1.0
  V  V2  1  0.012  0.508  0.015  1.0
  V  V3  1  0.014  0.001  0.506  1.0
  V  V4  1  0.526  0.998  0.008  1.0
  Cu  Cu5  1  0.019  0.511  0.510  1.0
  Cu  Cu6  1  0.285  0.424  0.861  1.0
  Cu  Cu7  1  0.520  0.007  0.513  1.0
  O  O8  1  0.126  0.824  0.325  1.0
  O  O9  1  0.822  0.685  0.501  1.0
  O  O10  1  0.316  0.504  0.192  1.0
  O  O11  1  0.211  0.699  0.884  1.0
  O  O12  1  0.739  0.527  0.840  1.0
  O  O13  1  0.214  0.329  0.523  1.0
  O  O14  1  0.715  0.894  0.195  1.0
  O  O15  1  0.346  0.137  0.838  1.0
  O  O16  1  0.834  0.320  0.142  1.0
  O  O17  1  0.528  0.814  0.695  1.0
  O  O18  1  0.508  0.201  0.332  1.0
  O  O19  1  0.892  0.178  0.692  1.0
[/CIF]
.