The material described by Mg3TiB2O8 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. In the second Mg site, Mg(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the third Mg site, Mg(3) is bonded to one O(2), one O(5), two equivalent O(6), and two equivalent O(8) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. Ti(1) is bonded to one O(1), one O(6), two equivalent O(5), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Mg(2)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and one B(1) atom to form distorted OMg2TiB tetrahedra that share  a cornercorner with one O(6)Mg3Ti tetrahedra, corners with two equivalent O(1)Mg2TiB tetrahedra, corners with four equivalent O(5)Mg2Ti2 tetrahedra, and edges with two equivalent O(7)MgTi2B tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(2) and one B(2) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mg(3), and two equivalent Ti(1) atoms to form distorted OMg2Ti2 tetrahedra that share corners with two equivalent O(5)Mg2Ti2 tetrahedra, corners with three equivalent O(7)MgTi2B tetrahedra, corners with four equivalent O(1)Mg2TiB tetrahedra,  an edgeedge with one O(7)MgTi2B tetrahedra, and edges with two equivalent O(6)Mg3Ti tetrahedra. In the sixth O site, O(6) is bonded to one Mg(2), two equivalent Mg(3), and one Ti(1) atom to form distorted OMg3Ti tetrahedra that share  a cornercorner with one O(1)Mg2TiB tetrahedra, corners with two equivalent O(6)Mg3Ti tetrahedra, corners with two equivalent O(7)MgTi2B tetrahedra, and edges with two equivalent O(5)Mg2Ti2 tetrahedra. In the seventh O site, O(7) is bonded to one Mg(1), two equivalent Ti(1), and one B(2) atom to form distorted OMgTi2B tetrahedra that share corners with two equivalent O(6)Mg3Ti tetrahedra, corners with two equivalent O(7)MgTi2B tetrahedra, corners with three equivalent O(5)Mg2Ti2 tetrahedra,  an edgeedge with one O(5)Mg2Ti2 tetrahedra, and edges with two equivalent O(1)Mg2TiB tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(3), and one B(1) atom. is represented by the CIF file [CIF]
data_Mg3Ti(BO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.129
_cell_length_b   9.388
_cell_length_c   9.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.107
_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  0.000  0.898  0.432  1.0
  Mg  Mg1  1  0.000  0.398  0.568  1.0
  Mg  Mg2  1  0.500  0.103  0.064  1.0
  Mg  Mg3  1  0.500  0.603  0.936  1.0
  Mg  Mg4  1  0.000  0.371  0.181  1.0
  Mg  Mg5  1  0.000  0.871  0.819  1.0
  Ti  Ti6  1  0.500  0.609  0.315  1.0
  Ti  Ti7  1  0.500  0.109  0.685  1.0
  B  B8  1  0.500  0.670  0.620  1.0
  B  B9  1  0.500  0.170  0.380  1.0
  B  B10  1  0.000  0.329  0.882  1.0
  B  B11  1  0.000  0.829  0.118  1.0
  O  O12  1  0.500  0.751  0.494  1.0
  O  O13  1  0.500  0.251  0.506  1.0
  O  O14  1  0.000  0.248  0.003  1.0
  O  O15  1  0.000  0.748  0.997  1.0
  O  O16  1  0.500  0.526  0.610  1.0
  O  O17  1  0.500  0.026  0.390  1.0
  O  O18  1  0.000  0.473  0.885  1.0
  O  O19  1  0.000  0.973  0.115  1.0
  O  O20  1  0.000  0.503  0.369  1.0
  O  O21  1  0.000  0.003  0.631  1.0
  O  O22  1  0.500  0.522  0.145  1.0
  O  O23  1  0.500  0.022  0.855  1.0
  O  O24  1  0.000  0.758  0.252  1.0
  O  O25  1  0.000  0.258  0.748  1.0
  O  O26  1  0.500  0.239  0.250  1.0
  O  O27  1  0.500  0.739  0.750  1.0
[/CIF]
.
The material described by Mg3TiB2O8 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. In the second Mg site, Mg(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the third Mg site, Mg(3) is bonded to one O(2), one O(5), two equivalent O(6), and two equivalent O(8) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. Ti(1) is bonded to one O(1), one O(6), two equivalent O(5), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Mg(2)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and one B(1) atom to form distorted OMg2TiB tetrahedra that share  a cornercorner with one O(6)Mg3Ti tetrahedra, corners with two equivalent O(1)Mg2TiB tetrahedra, corners with four equivalent O(5)Mg2Ti2 tetrahedra, and edges with two equivalent O(7)MgTi2B tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(2) and one B(2) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mg(3), and two equivalent Ti(1) atoms to form distorted OMg2Ti2 tetrahedra that share corners with two equivalent O(5)Mg2Ti2 tetrahedra, corners with three equivalent O(7)MgTi2B tetrahedra, corners with four equivalent O(1)Mg2TiB tetrahedra,  an edgeedge with one O(7)MgTi2B tetrahedra, and edges with two equivalent O(6)Mg3Ti tetrahedra. In the sixth O site, O(6) is bonded to one Mg(2), two equivalent Mg(3), and one Ti(1) atom to form distorted OMg3Ti tetrahedra that share  a cornercorner with one O(1)Mg2TiB tetrahedra, corners with two equivalent O(6)Mg3Ti tetrahedra, corners with two equivalent O(7)MgTi2B tetrahedra, and edges with two equivalent O(5)Mg2Ti2 tetrahedra. In the seventh O site, O(7) is bonded to one Mg(1), two equivalent Ti(1), and one B(2) atom to form distorted OMgTi2B tetrahedra that share corners with two equivalent O(6)Mg3Ti tetrahedra, corners with two equivalent O(7)MgTi2B tetrahedra, corners with three equivalent O(5)Mg2Ti2 tetrahedra,  an edgeedge with one O(5)Mg2Ti2 tetrahedra, and edges with two equivalent O(1)Mg2TiB tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(3), and one B(1) atom. is represented by the CIF file [CIF]
data_Mg3Ti(BO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.129
_cell_length_b   9.388
_cell_length_c   9.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.107
_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  0.000  0.898  0.432  1.0
  Mg  Mg1  1  0.000  0.398  0.568  1.0
  Mg  Mg2  1  0.500  0.103  0.064  1.0
  Mg  Mg3  1  0.500  0.603  0.936  1.0
  Mg  Mg4  1  0.000  0.371  0.181  1.0
  Mg  Mg5  1  0.000  0.871  0.819  1.0
  Ti  Ti6  1  0.500  0.609  0.315  1.0
  Ti  Ti7  1  0.500  0.109  0.685  1.0
  B  B8  1  0.500  0.670  0.620  1.0
  B  B9  1  0.500  0.170  0.380  1.0
  B  B10  1  0.000  0.329  0.882  1.0
  B  B11  1  0.000  0.829  0.118  1.0
  O  O12  1  0.500  0.751  0.494  1.0
  O  O13  1  0.500  0.251  0.506  1.0
  O  O14  1  0.000  0.248  0.003  1.0
  O  O15  1  0.000  0.748  0.997  1.0
  O  O16  1  0.500  0.526  0.610  1.0
  O  O17  1  0.500  0.026  0.390  1.0
  O  O18  1  0.000  0.473  0.885  1.0
  O  O19  1  0.000  0.973  0.115  1.0
  O  O20  1  0.000  0.503  0.369  1.0
  O  O21  1  0.000  0.003  0.631  1.0
  O  O22  1  0.500  0.522  0.145  1.0
  O  O23  1  0.500  0.022  0.855  1.0
  O  O24  1  0.000  0.758  0.252  1.0
  O  O25  1  0.000  0.258  0.748  1.0
  O  O26  1  0.500  0.239  0.250  1.0
  O  O27  1  0.500  0.739  0.750  1.0
[/CIF]
.