The material described by Mg3BH2O5F crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(9), two equivalent O(10), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(4)O5F octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Mg site, Mg(2) is bonded to one O(2), one O(7), two equivalent O(5), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(4)O5F octahedra, corners with two equivalent Mg(6)O5F octahedra, edges with two equivalent Mg(2)O4F2 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the third Mg site, Mg(3) is bonded to one O(3), one O(8), two equivalent O(6), and two equivalent F(2) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(4)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(3)O4F2 octahedra, and edges with two equivalent Mg(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the fourth Mg site, Mg(4) is bonded to one O(4), two equivalent O(1), two equivalent O(7), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent Mg(3)O4F2 octahedra, edges with two equivalent Mg(4)O5F octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the fifth Mg site, Mg(5) is bonded to one O(10), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O4F2 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O4F2 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the sixth Mg site, Mg(6) is bonded to one O(6), two equivalent O(3), two equivalent O(9), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O4F2 octahedra, and edges with two equivalent Mg(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 56-59°. 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(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(4), and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(5), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(6), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(6), two equivalent Mg(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(4), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mg(3), two equivalent Mg(5), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(6), and one H(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(5), two equivalent Mg(1), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(6) and two equivalent Mg(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(4) and two equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_Mg3BH2O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.162
_cell_length_b   9.025
_cell_length_c   9.048
_cell_angle_alpha   60.356
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.455
_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  0.373  0.971  1.0
  Mg  Mg1  1  0.000  0.963  0.662  1.0
  Mg  Mg2  1  0.000  0.656  0.380  1.0
  Mg  Mg3  1  0.500  0.628  0.035  1.0
  Mg  Mg4  1  0.500  0.031  0.343  1.0
  Mg  Mg5  1  0.500  0.341  0.627  1.0
  B  B6  1  0.000  0.332  0.336  1.0
  B  B7  1  0.500  0.666  0.670  1.0
  H  H8  1  0.000  0.867  0.973  1.0
  H  H9  1  0.000  0.960  0.176  1.0
  H  H10  1  0.000  0.160  0.853  1.0
  H  H11  1  0.500  0.149  0.021  1.0
  O  O12  1  0.000  0.445  0.160  1.0
  O  O13  1  0.000  0.156  0.402  1.0
  O  O14  1  0.000  0.398  0.448  1.0
  O  O15  1  0.500  0.556  0.846  1.0
  O  O16  1  0.500  0.843  0.605  1.0
  O  O17  1  0.500  0.598  0.560  1.0
  O  O18  1  0.000  0.798  0.919  1.0
  O  O19  1  0.000  0.907  0.299  1.0
  O  O20  1  0.000  0.283  0.797  1.0
  O  O21  1  0.500  0.205  0.089  1.0
  F  F22  1  0.500  0.089  0.700  1.0
  F  F23  1  0.500  0.696  0.217  1.0
[/CIF]
.
The material described by Mg3BH2O5F crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(9), two equivalent O(10), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(6)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(4)O5F octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Mg site, Mg(2) is bonded to one O(2), one O(7), two equivalent O(5), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(4)O5F octahedra, corners with two equivalent Mg(6)O5F octahedra, edges with two equivalent Mg(2)O4F2 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the third Mg site, Mg(3) is bonded to one O(3), one O(8), two equivalent O(6), and two equivalent F(2) atoms to form MgO4F2 octahedra that share corners with two equivalent Mg(4)O5F octahedra, corners with two equivalent Mg(5)O6 octahedra, edges with two equivalent Mg(3)O4F2 octahedra, and edges with two equivalent Mg(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the fourth Mg site, Mg(4) is bonded to one O(4), two equivalent O(1), two equivalent O(7), and one F(2) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent Mg(3)O4F2 octahedra, edges with two equivalent Mg(4)O5F octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the fifth Mg site, Mg(5) is bonded to one O(10), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form MgO6 octahedra that share corners with two equivalent Mg(3)O4F2 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O4F2 octahedra, and edges with two equivalent Mg(5)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the sixth Mg site, Mg(6) is bonded to one O(6), two equivalent O(3), two equivalent O(9), and one F(1) atom to form MgO5F octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(3)O4F2 octahedra, and edges with two equivalent Mg(6)O5F octahedra. The corner-sharing octahedral tilt angles range from 56-59°. 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(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(4), and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(5), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(3), two equivalent Mg(6), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(4), two equivalent Mg(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(5), two equivalent Mg(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(6), two equivalent Mg(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mg(2), two equivalent Mg(4), and one H(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mg(3), two equivalent Mg(5), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(6), and one H(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(5), two equivalent Mg(1), and one H(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mg(6) and two equivalent Mg(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mg(4) and two equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_Mg3BH2O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.162
_cell_length_b   9.025
_cell_length_c   9.048
_cell_angle_alpha   60.356
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.455
_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  0.373  0.971  1.0
  Mg  Mg1  1  0.000  0.963  0.662  1.0
  Mg  Mg2  1  0.000  0.656  0.380  1.0
  Mg  Mg3  1  0.500  0.628  0.035  1.0
  Mg  Mg4  1  0.500  0.031  0.343  1.0
  Mg  Mg5  1  0.500  0.341  0.627  1.0
  B  B6  1  0.000  0.332  0.336  1.0
  B  B7  1  0.500  0.666  0.670  1.0
  H  H8  1  0.000  0.867  0.973  1.0
  H  H9  1  0.000  0.960  0.176  1.0
  H  H10  1  0.000  0.160  0.853  1.0
  H  H11  1  0.500  0.149  0.021  1.0
  O  O12  1  0.000  0.445  0.160  1.0
  O  O13  1  0.000  0.156  0.402  1.0
  O  O14  1  0.000  0.398  0.448  1.0
  O  O15  1  0.500  0.556  0.846  1.0
  O  O16  1  0.500  0.843  0.605  1.0
  O  O17  1  0.500  0.598  0.560  1.0
  O  O18  1  0.000  0.798  0.919  1.0
  O  O19  1  0.000  0.907  0.299  1.0
  O  O20  1  0.000  0.283  0.797  1.0
  O  O21  1  0.500  0.205  0.089  1.0
  F  F22  1  0.500  0.089  0.700  1.0
  F  F23  1  0.500  0.696  0.217  1.0
[/CIF]
.