The compound described by CsMg6BO7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(4) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and four equivalent O(4) atoms to form MgO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share  a cornercorner with one Mg(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-21°. B(1) is bonded in a linear geometry to one O(1) and one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), four equivalent Mg(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), four equivalent Mg(4), and one B(1) atom. 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 four equivalent O(3)Mg6 octahedra and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles are 2°. 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(3)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. 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   4.931
_cell_length_b   4.931
_cell_length_c   8.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.253
_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  0.045  1.0
  Mg  Mg1  1  0.500  0.500  0.978  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  0.733  1.0
  Mg  Mg5  1  0.500  0.000  0.264  1.0
  Mg  Mg6  1  0.500  0.000  0.733  1.0
  B  B7  1  0.000  0.000  0.518  1.0
  O  O8  1  0.000  0.000  0.359  1.0
  O  O9  1  0.000  0.000  0.677  1.0
  O  O10  1  0.500  0.500  0.738  1.0
  O  O11  1  0.000  0.500  0.971  1.0
  O  O12  1  0.000  0.500  0.499  1.0
  O  O13  1  0.500  0.000  0.971  1.0
  O  O14  1  0.500  0.000  0.499  1.0
[/CIF]
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The compound described by CsMg6BO7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(4) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and four equivalent O(4) atoms to form MgO5 square pyramids that share  a cornercorner with one Mg(2)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share  a cornercorner with one Mg(1)O5 square pyramid, corners with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O6 octahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O5 square pyramids, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-21°. B(1) is bonded in a linear geometry to one O(1) and one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(1), four equivalent Mg(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), four equivalent Mg(4), and one B(1) atom. 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 four equivalent O(3)Mg6 octahedra and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles are 2°. 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(3)Mg6 octahedra, and edges with four equivalent O(4)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. 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   4.931
_cell_length_b   4.931
_cell_length_c   8.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.253
_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  0.045  1.0
  Mg  Mg1  1  0.500  0.500  0.978  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  0.733  1.0
  Mg  Mg5  1  0.500  0.000  0.264  1.0
  Mg  Mg6  1  0.500  0.000  0.733  1.0
  B  B7  1  0.000  0.000  0.518  1.0
  O  O8  1  0.000  0.000  0.359  1.0
  O  O9  1  0.000  0.000  0.677  1.0
  O  O10  1  0.500  0.500  0.738  1.0
  O  O11  1  0.000  0.500  0.971  1.0
  O  O12  1  0.000  0.500  0.499  1.0
  O  O13  1  0.500  0.000  0.971  1.0
  O  O14  1  0.500  0.000  0.499  1.0
[/CIF]
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