The material structure described by MgZrSi2O7 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms to form distorted MgO8 hexagonal bipyramids that share edges with two equivalent Mg(1)O8 hexagonal bipyramids, edges with four equivalent Zr(1)O8 hexagonal bipyramids, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Si(2)O6 octahedra. Zr(1) is bonded to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms to form distorted ZrO8 hexagonal bipyramids that share edges with two equivalent Zr(1)O8 hexagonal bipyramids, edges with four equivalent Mg(1)O8 hexagonal bipyramids, edges with two equivalent Si(2)O6 octahedra, and edges with four equivalent Si(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Si(1)O6 octahedra, corners with four equivalent Si(2)O6 octahedra, edges with two equivalent Mg(1)O8 hexagonal bipyramids, and edges with four equivalent Zr(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. In the second Si site, Si(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Si(2)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with two equivalent Zr(1)O8 hexagonal bipyramids, and edges with four equivalent Mg(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Si(2) atoms to form distorted OMg2Si2 tetrahedra that share corners with two equivalent O(4)Mg2Zr2 tetrahedra, corners with four equivalent O(2)Mg2Si2 tetrahedra, and  an edgeedge with one O(4)Mg2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Zr(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Zr(1) atoms to form OMg2Zr2 tetrahedra that share corners with two equivalent O(2)Mg2Si2 tetrahedra, corners with four equivalent O(4)Mg2Zr2 tetrahedra, and  an edgeedge with one O(2)Mg2Si2 tetrahedra. is represented by the CIF card [CIF]
data_MgZrSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.627
_cell_length_b   6.627
_cell_length_c   6.627
_cell_angle_alpha   120.817
_cell_angle_beta   118.776
_cell_angle_gamma   90.361
_symmetry_Int_Tables_number   1
_cell_volume   206.342
_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  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.500  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.000  0.500  0.000  1.0
  Si  Si5  1  0.000  0.000  0.500  1.0
  Si  Si6  1  0.000  0.500  0.500  1.0
  Si  Si7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.926  0.176  0.750  1.0
  O  O9  1  0.325  0.575  0.750  1.0
  O  O10  1  0.935  0.581  0.761  1.0
  O  O11  1  0.321  0.174  0.739  1.0
  O  O12  1  0.935  0.174  0.353  1.0
  O  O13  1  0.321  0.581  0.147  1.0
  O  O14  1  0.074  0.824  0.250  1.0
  O  O15  1  0.675  0.425  0.250  1.0
  O  O16  1  0.065  0.419  0.239  1.0
  O  O17  1  0.679  0.826  0.261  1.0
  O  O18  1  0.065  0.826  0.647  1.0
  O  O19  1  0.679  0.419  0.853  1.0
  O  O20  1  0.623  0.873  0.750  1.0
  O  O21  1  0.377  0.127  0.250  1.0
[/CIF]
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The material structure described by MgZrSi2O7 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms to form distorted MgO8 hexagonal bipyramids that share edges with two equivalent Mg(1)O8 hexagonal bipyramids, edges with four equivalent Zr(1)O8 hexagonal bipyramids, edges with two equivalent Si(1)O6 octahedra, and edges with four equivalent Si(2)O6 octahedra. Zr(1) is bonded to two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms to form distorted ZrO8 hexagonal bipyramids that share edges with two equivalent Zr(1)O8 hexagonal bipyramids, edges with four equivalent Mg(1)O8 hexagonal bipyramids, edges with two equivalent Si(2)O6 octahedra, and edges with four equivalent Si(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Si(1)O6 octahedra, corners with four equivalent Si(2)O6 octahedra, edges with two equivalent Mg(1)O8 hexagonal bipyramids, and edges with four equivalent Zr(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. In the second Si site, Si(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form SiO6 octahedra that share corners with two equivalent Si(2)O6 octahedra, corners with four equivalent Si(1)O6 octahedra, edges with two equivalent Zr(1)O8 hexagonal bipyramids, and edges with four equivalent Mg(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Si(2) atoms to form distorted OMg2Si2 tetrahedra that share corners with two equivalent O(4)Mg2Zr2 tetrahedra, corners with four equivalent O(2)Mg2Si2 tetrahedra, and  an edgeedge with one O(4)Mg2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Zr(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and two equivalent Zr(1) atoms to form OMg2Zr2 tetrahedra that share corners with two equivalent O(2)Mg2Si2 tetrahedra, corners with four equivalent O(4)Mg2Zr2 tetrahedra, and  an edgeedge with one O(2)Mg2Si2 tetrahedra. is represented by the CIF card [CIF]
data_MgZrSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.627
_cell_length_b   6.627
_cell_length_c   6.627
_cell_angle_alpha   120.817
_cell_angle_beta   118.776
_cell_angle_gamma   90.361
_symmetry_Int_Tables_number   1
_cell_volume   206.342
_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  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.500  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Si  Si4  1  0.000  0.500  0.000  1.0
  Si  Si5  1  0.000  0.000  0.500  1.0
  Si  Si6  1  0.000  0.500  0.500  1.0
  Si  Si7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.926  0.176  0.750  1.0
  O  O9  1  0.325  0.575  0.750  1.0
  O  O10  1  0.935  0.581  0.761  1.0
  O  O11  1  0.321  0.174  0.739  1.0
  O  O12  1  0.935  0.174  0.353  1.0
  O  O13  1  0.321  0.581  0.147  1.0
  O  O14  1  0.074  0.824  0.250  1.0
  O  O15  1  0.675  0.425  0.250  1.0
  O  O16  1  0.065  0.419  0.239  1.0
  O  O17  1  0.679  0.826  0.261  1.0
  O  O18  1  0.065  0.826  0.647  1.0
  O  O19  1  0.679  0.419  0.853  1.0
  O  O20  1  0.623  0.873  0.750  1.0
  O  O21  1  0.377  0.127  0.250  1.0
[/CIF]
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