The structure described by CsMg6BO7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(2) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 3-23°. B(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Mg(4) and one B(1) atom. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OCs2Mg4 octahedra that share corners with four equivalent O(4)Cs2Mg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 1-31°. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Mg(3), one Mg(4), and two equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_CsMg6BO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.876
_cell_length_b   4.876
_cell_length_c   7.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.581
_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
  Cs  Cs0  1  0.000  0.000  0.078  1.0
  Mg  Mg1  1  0.500  0.500  0.994  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.264  1.0
  Mg  Mg4  1  0.000  0.500  0.741  1.0
  Mg  Mg5  1  0.500  0.000  0.264  1.0
  Mg  Mg6  1  0.500  0.000  0.741  1.0
  B  B7  1  0.000  0.000  0.509  1.0
  O  O8  1  0.000  0.000  0.680  1.0
  O  O9  1  0.500  0.500  0.245  1.0
  O  O10  1  0.500  0.500  0.748  1.0
  O  O11  1  0.000  0.500  0.992  1.0
  O  O12  1  0.000  0.500  0.500  1.0
  O  O13  1  0.500  0.000  0.992  1.0
  O  O14  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by CsMg6BO7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(2) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 3-23°. B(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Mg(4) and one B(1) atom. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OCs2Mg4 octahedra that share corners with four equivalent O(4)Cs2Mg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 1-31°. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Mg(3), one Mg(4), and two equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_CsMg6BO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.876
_cell_length_b   4.876
_cell_length_c   7.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.581
_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
  Cs  Cs0  1  0.000  0.000  0.078  1.0
  Mg  Mg1  1  0.500  0.500  0.994  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.264  1.0
  Mg  Mg4  1  0.000  0.500  0.741  1.0
  Mg  Mg5  1  0.500  0.000  0.264  1.0
  Mg  Mg6  1  0.500  0.000  0.741  1.0
  B  B7  1  0.000  0.000  0.509  1.0
  O  O8  1  0.000  0.000  0.680  1.0
  O  O9  1  0.500  0.500  0.245  1.0
  O  O10  1  0.500  0.500  0.748  1.0
  O  O11  1  0.000  0.500  0.992  1.0
  O  O12  1  0.000  0.500  0.500  1.0
  O  O13  1  0.500  0.000  0.992  1.0
  O  O14  1  0.500  0.000  0.500  1.0
[/CIF]
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