The material described by MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(18), one O(6), and one O(7) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(3), one O(5), and one O(9) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(10), one O(14), one O(2), one O(4), and one O(6) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(1), one O(10), one O(15), one O(3), and one O(7) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(16), one O(2), one O(4), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(13) and one O(18) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(14) and one O(17) atom. In the third H site, H(3) is bonded in a linear geometry to one O(11) and one O(17) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(15) and one O(17) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(12) and one O(18) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(16) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one V(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(6) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(4) and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one V(2), one V(3), and one V(6) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one V(5) and one H(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(6) and one H(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one V(1) and one H(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one V(2) and one H(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(3) and one H(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one V(4) and one H(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one H(2), one H(3), and one H(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one H(1), and one H(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV6(HO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.064
_cell_length_b   9.657
_cell_length_c   8.432
_cell_angle_alpha   89.724
_cell_angle_beta   103.444
_cell_angle_gamma   90.365
_symmetry_Int_Tables_number   1
_cell_volume   401.034
_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
  Mg  Mg0  1  0.983  0.750  0.652  1.0
  V  V1  1  0.468  0.427  0.162  1.0
  V  V2  1  0.541  0.930  0.839  1.0
  V  V3  1  0.541  0.562  0.844  1.0
  V  V4  1  0.473  0.067  0.156  1.0
  V  V5  1  0.901  0.248  0.028  1.0
  V  V6  1  0.118  0.747  0.991  1.0
  H  H7  1  0.738  0.633  0.387  1.0
  H  H8  1  0.254  0.157  0.606  1.0
  H  H9  1  0.065  0.246  0.707  1.0
  H  H10  1  0.258  0.332  0.606  1.0
  H  H11  1  0.936  0.741  0.326  1.0
  H  H12  1  0.663  0.883  0.353  1.0
  O  O13  1  0.644  0.407  0.978  1.0
  O  O14  1  0.397  0.897  0.031  1.0
  O  O15  1  0.378  0.592  0.029  1.0
  O  O16  1  0.625  0.092  0.966  1.0
  O  O17  1  0.145  0.377  0.170  1.0
  O  O18  1  0.869  0.879  0.820  1.0
  O  O19  1  0.865  0.621  0.821  1.0
  O  O20  1  0.146  0.105  0.156  1.0
  O  O21  1  0.626  0.240  0.198  1.0
  O  O22  1  0.361  0.747  0.788  1.0
  O  O23  1  0.997  0.249  0.852  1.0
  O  O24  1  0.010  0.752  0.161  1.0
  O  O25  1  0.615  0.499  0.339  1.0
  O  O26  1  0.365  1.000  0.667  1.0
  O  O27  1  0.372  0.488  0.674  1.0
  O  O28  1  0.625  0.984  0.343  1.0
  O  O29  1  0.144  0.245  0.597  1.0
  O  O30  1  0.840  0.727  0.419  1.0
[/CIF]
.
The material described by MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(18), one O(6), and one O(7) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(3), one O(5), and one O(9) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(10), one O(14), one O(2), one O(4), and one O(6) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the third V site, V(3) is bonded to one O(1), one O(10), one O(15), one O(3), and one O(7) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the fourth V site, V(4) is bonded to one O(16), one O(2), one O(4), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(13) and one O(18) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(14) and one O(17) atom. In the third H site, H(3) is bonded in a linear geometry to one O(11) and one O(17) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(15) and one O(17) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(12) and one O(18) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(16) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(3), and one V(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(6) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(4) and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(4), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one V(2), one V(3), and one V(6) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one V(5) and one H(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one V(6) and one H(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one V(1) and one H(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one V(2) and one H(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(3) and one H(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one V(4) and one H(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one H(2), one H(3), and one H(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one H(1), and one H(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV6(HO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.064
_cell_length_b   9.657
_cell_length_c   8.432
_cell_angle_alpha   89.724
_cell_angle_beta   103.444
_cell_angle_gamma   90.365
_symmetry_Int_Tables_number   1
_cell_volume   401.034
_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
  Mg  Mg0  1  0.983  0.750  0.652  1.0
  V  V1  1  0.468  0.427  0.162  1.0
  V  V2  1  0.541  0.930  0.839  1.0
  V  V3  1  0.541  0.562  0.844  1.0
  V  V4  1  0.473  0.067  0.156  1.0
  V  V5  1  0.901  0.248  0.028  1.0
  V  V6  1  0.118  0.747  0.991  1.0
  H  H7  1  0.738  0.633  0.387  1.0
  H  H8  1  0.254  0.157  0.606  1.0
  H  H9  1  0.065  0.246  0.707  1.0
  H  H10  1  0.258  0.332  0.606  1.0
  H  H11  1  0.936  0.741  0.326  1.0
  H  H12  1  0.663  0.883  0.353  1.0
  O  O13  1  0.644  0.407  0.978  1.0
  O  O14  1  0.397  0.897  0.031  1.0
  O  O15  1  0.378  0.592  0.029  1.0
  O  O16  1  0.625  0.092  0.966  1.0
  O  O17  1  0.145  0.377  0.170  1.0
  O  O18  1  0.869  0.879  0.820  1.0
  O  O19  1  0.865  0.621  0.821  1.0
  O  O20  1  0.146  0.105  0.156  1.0
  O  O21  1  0.626  0.240  0.198  1.0
  O  O22  1  0.361  0.747  0.788  1.0
  O  O23  1  0.997  0.249  0.852  1.0
  O  O24  1  0.010  0.752  0.161  1.0
  O  O25  1  0.615  0.499  0.339  1.0
  O  O26  1  0.365  1.000  0.667  1.0
  O  O27  1  0.372  0.488  0.674  1.0
  O  O28  1  0.625  0.984  0.343  1.0
  O  O29  1  0.144  0.245  0.597  1.0
  O  O30  1  0.840  0.727  0.419  1.0
[/CIF]
.