The material described by MgNb3SiO10 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with three equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. In the second Nb site, Nb(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form NbO6 octahedra that share corners with three equivalent Si(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-61°. In the third Nb site, Nb(3) is bonded to one O(1), one O(10), one O(2), one O(4), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-65°. Si(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form SiO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(3), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(3) and one Si(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(1), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Mg(1), one Nb(2), and one Si(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(3), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Nb(2), one Nb(3), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb3SiO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   5.557
_cell_length_c   6.718
_cell_angle_alpha   102.489
_cell_angle_beta   110.952
_cell_angle_gamma   88.364
_symmetry_Int_Tables_number   1
_cell_volume   170.030
_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  0.231  0.866  0.958  1.0
  Nb  Nb1  1  0.598  0.712  0.689  1.0
  Nb  Nb2  1  0.110  0.241  0.702  1.0
  Nb  Nb3  1  0.873  0.759  0.285  1.0
  Si  Si4  1  0.400  0.286  0.296  1.0
  O  O5  1  0.269  0.596  0.387  1.0
  O  O6  1  0.648  0.481  0.227  1.0
  O  O7  1  0.437  0.014  0.773  1.0
  O  O8  1  0.899  0.872  0.615  1.0
  O  O9  1  0.327  0.549  0.798  1.0
  O  O10  1  0.697  0.356  0.567  1.0
  O  O11  1  0.157  0.237  0.020  1.0
  O  O12  1  0.890  0.739  0.995  1.0
  O  O13  1  0.553  0.999  0.234  1.0
  O  O14  1  0.161  0.155  0.408  1.0
[/CIF]
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The material described by MgNb3SiO10 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form NbO6 octahedra that share corners with three equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and  an edgeedge with one Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. In the second Nb site, Nb(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form NbO6 octahedra that share corners with three equivalent Si(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-61°. In the third Nb site, Nb(3) is bonded to one O(1), one O(10), one O(2), one O(4), one O(8), and one O(9) atom to form distorted NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-65°. Si(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form SiO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(3), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(3) and one Si(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(1), one Nb(2), and one Nb(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Mg(1), one Nb(2), and one Si(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(3), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Nb(2), one Nb(3), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb3SiO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   5.557
_cell_length_c   6.718
_cell_angle_alpha   102.489
_cell_angle_beta   110.952
_cell_angle_gamma   88.364
_symmetry_Int_Tables_number   1
_cell_volume   170.030
_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  0.231  0.866  0.958  1.0
  Nb  Nb1  1  0.598  0.712  0.689  1.0
  Nb  Nb2  1  0.110  0.241  0.702  1.0
  Nb  Nb3  1  0.873  0.759  0.285  1.0
  Si  Si4  1  0.400  0.286  0.296  1.0
  O  O5  1  0.269  0.596  0.387  1.0
  O  O6  1  0.648  0.481  0.227  1.0
  O  O7  1  0.437  0.014  0.773  1.0
  O  O8  1  0.899  0.872  0.615  1.0
  O  O9  1  0.327  0.549  0.798  1.0
  O  O10  1  0.697  0.356  0.567  1.0
  O  O11  1  0.157  0.237  0.020  1.0
  O  O12  1  0.890  0.739  0.995  1.0
  O  O13  1  0.553  0.999  0.234  1.0
  O  O14  1  0.161  0.155  0.408  1.0
[/CIF]
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