The crystal structure described by Mg3Sb2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form MgO4 trigonal pyramids that share corners with eight equivalent Sb(1)O6 octahedra and corners with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 66-82°. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. Sb(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with five equivalent Sb(1)O6 octahedra and corners with four equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and one Sb(1) atom to form OMg3Sb tetrahedra that share  a cornercorner with one O(3)Mg2Sb2 tetrahedra,  a cornercorner with one O(4)Mg2Sb2 tetrahedra, corners with six equivalent O(1)Mg3Sb tetrahedra, and edges with two equivalent O(3)Mg2Sb2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and two equivalent Sb(1) atoms to form distorted OMg2Sb2 tetrahedra that share  a cornercorner with one O(1)Mg3Sb tetrahedra, corners with three equivalent O(3)Mg2Sb2 tetrahedra, corners with four equivalent O(4)Mg2Sb2 tetrahedra, and edges with two equivalent O(1)Mg3Sb tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Sb(1) atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent O(4)Mg2Sb2 tetrahedra, corners with two equivalent O(1)Mg3Sb tetrahedra, and corners with eight equivalent O(3)Mg2Sb2 tetrahedra. is represented by the CIF card [CIF]
data_Mg3Sb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.820
_cell_length_b   9.820
_cell_length_c   5.572
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.343
_symmetry_Int_Tables_number   1
_cell_volume   289.965
_cell_formula_units_Z   2
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  0.256  0.256  0.258  1.0
  Mg  Mg1  1  0.744  0.744  0.758  1.0
  Mg  Mg2  1  0.007  0.409  0.200  1.0
  Mg  Mg3  1  0.993  0.591  0.700  1.0
  Mg  Mg4  1  0.409  0.007  0.200  1.0
  Mg  Mg5  1  0.591  0.993  0.700  1.0
  Sb  Sb6  1  0.842  0.632  0.251  1.0
  Sb  Sb7  1  0.158  0.368  0.751  1.0
  Sb  Sb8  1  0.368  0.158  0.751  1.0
  Sb  Sb9  1  0.632  0.842  0.251  1.0
  O  O10  1  0.654  0.069  0.326  1.0
  O  O11  1  0.346  0.931  0.826  1.0
  O  O12  1  0.931  0.346  0.826  1.0
  O  O13  1  0.069  0.654  0.326  1.0
  O  O14  1  0.438  0.726  0.942  1.0
  O  O15  1  0.562  0.274  0.442  1.0
  O  O16  1  0.274  0.562  0.442  1.0
  O  O17  1  0.726  0.438  0.942  1.0
  O  O18  1  0.994  0.157  0.096  1.0
  O  O19  1  0.006  0.843  0.596  1.0
  O  O20  1  0.587  0.587  0.093  1.0
  O  O21  1  0.413  0.413  0.593  1.0
  O  O22  1  0.157  0.994  0.096  1.0
  O  O23  1  0.843  0.006  0.596  1.0
[/CIF]
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The crystal structure described by Mg3Sb2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form MgO4 trigonal pyramids that share corners with eight equivalent Sb(1)O6 octahedra and corners with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 66-82°. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. Sb(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with five equivalent Sb(1)O6 octahedra and corners with four equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and one Sb(1) atom to form OMg3Sb tetrahedra that share  a cornercorner with one O(3)Mg2Sb2 tetrahedra,  a cornercorner with one O(4)Mg2Sb2 tetrahedra, corners with six equivalent O(1)Mg3Sb tetrahedra, and edges with two equivalent O(3)Mg2Sb2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and two equivalent Sb(1) atoms to form distorted OMg2Sb2 tetrahedra that share  a cornercorner with one O(1)Mg3Sb tetrahedra, corners with three equivalent O(3)Mg2Sb2 tetrahedra, corners with four equivalent O(4)Mg2Sb2 tetrahedra, and edges with two equivalent O(1)Mg3Sb tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Sb(1) atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent O(4)Mg2Sb2 tetrahedra, corners with two equivalent O(1)Mg3Sb tetrahedra, and corners with eight equivalent O(3)Mg2Sb2 tetrahedra. is represented by the CIF card [CIF]
data_Mg3Sb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.820
_cell_length_b   9.820
_cell_length_c   5.572
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.343
_symmetry_Int_Tables_number   1
_cell_volume   289.965
_cell_formula_units_Z   2
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  0.256  0.256  0.258  1.0
  Mg  Mg1  1  0.744  0.744  0.758  1.0
  Mg  Mg2  1  0.007  0.409  0.200  1.0
  Mg  Mg3  1  0.993  0.591  0.700  1.0
  Mg  Mg4  1  0.409  0.007  0.200  1.0
  Mg  Mg5  1  0.591  0.993  0.700  1.0
  Sb  Sb6  1  0.842  0.632  0.251  1.0
  Sb  Sb7  1  0.158  0.368  0.751  1.0
  Sb  Sb8  1  0.368  0.158  0.751  1.0
  Sb  Sb9  1  0.632  0.842  0.251  1.0
  O  O10  1  0.654  0.069  0.326  1.0
  O  O11  1  0.346  0.931  0.826  1.0
  O  O12  1  0.931  0.346  0.826  1.0
  O  O13  1  0.069  0.654  0.326  1.0
  O  O14  1  0.438  0.726  0.942  1.0
  O  O15  1  0.562  0.274  0.442  1.0
  O  O16  1  0.274  0.562  0.442  1.0
  O  O17  1  0.726  0.438  0.942  1.0
  O  O18  1  0.994  0.157  0.096  1.0
  O  O19  1  0.006  0.843  0.596  1.0
  O  O20  1  0.587  0.587  0.093  1.0
  O  O21  1  0.413  0.413  0.593  1.0
  O  O22  1  0.157  0.994  0.096  1.0
  O  O23  1  0.843  0.006  0.596  1.0
[/CIF]
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