The material structure described by MgNb2(BO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded to one O(1), two equivalent O(3), and four equivalent O(2) atoms to form distorted NbO7 pentagonal bipyramids that share corners with three equivalent B(1)O4 tetrahedra, edges with three equivalent Nb(1)O7 pentagonal bipyramids, and edges with two equivalent B(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with three equivalent Nb(1)O7 pentagonal bipyramids and edges with two equivalent Nb(1)O7 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Nb(1), and one B(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2(BO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.818
_cell_length_b   5.653
_cell_length_c   5.818
_cell_angle_alpha   95.810
_cell_angle_beta   111.881
_cell_angle_gamma   122.986
_symmetry_Int_Tables_number   1
_cell_volume   137.115
_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  0.500  0.000  0.000  1.0
  Nb  Nb1  1  0.115  0.904  0.289  1.0
  Nb  Nb2  1  0.885  0.096  0.711  1.0
  B  B3  1  0.632  0.412  0.280  1.0
  B  B4  1  0.368  0.588  0.720  1.0
  O  O5  1  0.808  0.443  0.135  1.0
  O  O6  1  0.725  0.818  0.931  1.0
  O  O7  1  0.275  0.182  0.069  1.0
  O  O8  1  0.192  0.557  0.865  1.0
  O  O9  1  0.218  0.281  0.563  1.0
  O  O10  1  0.614  0.182  0.407  1.0
  O  O11  1  0.782  0.719  0.437  1.0
  O  O12  1  0.386  0.818  0.593  1.0
[/CIF]
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The material structure described by MgNb2(BO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded to one O(1), two equivalent O(3), and four equivalent O(2) atoms to form distorted NbO7 pentagonal bipyramids that share corners with three equivalent B(1)O4 tetrahedra, edges with three equivalent Nb(1)O7 pentagonal bipyramids, and edges with two equivalent B(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with three equivalent Nb(1)O7 pentagonal bipyramids and edges with two equivalent Nb(1)O7 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Nb(1), and one B(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2(BO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.818
_cell_length_b   5.653
_cell_length_c   5.818
_cell_angle_alpha   95.810
_cell_angle_beta   111.881
_cell_angle_gamma   122.986
_symmetry_Int_Tables_number   1
_cell_volume   137.115
_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  0.500  0.000  0.000  1.0
  Nb  Nb1  1  0.115  0.904  0.289  1.0
  Nb  Nb2  1  0.885  0.096  0.711  1.0
  B  B3  1  0.632  0.412  0.280  1.0
  B  B4  1  0.368  0.588  0.720  1.0
  O  O5  1  0.808  0.443  0.135  1.0
  O  O6  1  0.725  0.818  0.931  1.0
  O  O7  1  0.275  0.182  0.069  1.0
  O  O8  1  0.192  0.557  0.865  1.0
  O  O9  1  0.218  0.281  0.563  1.0
  O  O10  1  0.614  0.182  0.407  1.0
  O  O11  1  0.782  0.719  0.437  1.0
  O  O12  1  0.386  0.818  0.593  1.0
[/CIF]
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