The material structure described by BaMgAl3P2(HO7)2 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form AlO6 octahedra that share corners with four equivalent Al(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-52°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. H(1) is bonded in a single-bond geometry to one O(1) and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Al(2) and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Mg(1), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMgAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.096
_cell_length_c   7.030
_cell_angle_alpha   61.198
_cell_angle_beta   118.786
_cell_angle_gamma   121.006
_symmetry_Int_Tables_number   1
_cell_volume   252.844
_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
  Ba  Ba0  1  0.002  0.001  0.002  1.0
  Mg  Mg1  1  0.403  0.403  0.502  1.0
  Al  Al2  1  0.992  0.991  0.502  1.0
  Al  Al3  1  0.498  0.001  0.504  1.0
  Al  Al4  1  0.002  0.496  0.499  1.0
  P  P5  1  0.297  0.696  0.914  1.0
  P  P6  1  0.697  0.295  0.089  1.0
  H  H7  1  0.308  0.723  0.294  1.0
  H  H8  1  0.723  0.307  0.708  1.0
  O  O9  1  0.377  0.611  0.176  1.0
  O  O10  1  0.612  0.376  0.828  1.0
  O  O11  1  0.147  0.841  0.825  1.0
  O  O12  1  0.842  0.146  0.179  1.0
  O  O13  1  0.149  0.489  0.815  1.0
  O  O14  1  0.507  0.851  0.820  1.0
  O  O15  1  0.491  0.147  0.188  1.0
  O  O16  1  0.853  0.505  0.183  1.0
  O  O17  1  0.293  0.715  0.432  1.0
  O  O18  1  0.716  0.291  0.571  1.0
  O  O19  1  0.749  0.923  0.584  1.0
  O  O20  1  0.092  0.256  0.573  1.0
  O  O21  1  0.925  0.748  0.419  1.0
  O  O22  1  0.258  0.091  0.430  1.0
[/CIF]
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The material structure described by BaMgAl3P2(HO7)2 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(7) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form AlO6 octahedra that share corners with four equivalent Al(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-52°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. H(1) is bonded in a single-bond geometry to one O(1) and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Al(2) and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Mg(1), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMgAl3P2(HO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.099
_cell_length_b   7.096
_cell_length_c   7.030
_cell_angle_alpha   61.198
_cell_angle_beta   118.786
_cell_angle_gamma   121.006
_symmetry_Int_Tables_number   1
_cell_volume   252.844
_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
  Ba  Ba0  1  0.002  0.001  0.002  1.0
  Mg  Mg1  1  0.403  0.403  0.502  1.0
  Al  Al2  1  0.992  0.991  0.502  1.0
  Al  Al3  1  0.498  0.001  0.504  1.0
  Al  Al4  1  0.002  0.496  0.499  1.0
  P  P5  1  0.297  0.696  0.914  1.0
  P  P6  1  0.697  0.295  0.089  1.0
  H  H7  1  0.308  0.723  0.294  1.0
  H  H8  1  0.723  0.307  0.708  1.0
  O  O9  1  0.377  0.611  0.176  1.0
  O  O10  1  0.612  0.376  0.828  1.0
  O  O11  1  0.147  0.841  0.825  1.0
  O  O12  1  0.842  0.146  0.179  1.0
  O  O13  1  0.149  0.489  0.815  1.0
  O  O14  1  0.507  0.851  0.820  1.0
  O  O15  1  0.491  0.147  0.188  1.0
  O  O16  1  0.853  0.505  0.183  1.0
  O  O17  1  0.293  0.715  0.432  1.0
  O  O18  1  0.716  0.291  0.571  1.0
  O  O19  1  0.749  0.923  0.584  1.0
  O  O20  1  0.092  0.256  0.573  1.0
  O  O21  1  0.925  0.748  0.419  1.0
  O  O22  1  0.258  0.091  0.430  1.0
[/CIF]
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