The compound described by MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to one O(12), one O(13), one O(15), one O(18), and one O(5) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(9) atom. In the second V site, V(2) is bonded in a distorted trigonal bipyramidal geometry to one O(10), one O(14), one O(2), one O(4), and one O(6) atom. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(15), one O(3), and one O(7) atom. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(4), one O(8), and one O(9) atom. 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(14) and one O(17) atom. In the second H site, H(2) is bonded in a linear geometry to one O(17) and one O(9) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(15) and one O(17) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(13) and one O(18) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(10) and one O(18) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(16) and one O(18) 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 distorted trigonal planar geometry to one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a trigonal planar 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 T-shaped geometry to one Mg(1), one V(1), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to 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 tetrahedral geometry to one V(1), one V(4), one V(5), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one V(2), one V(3), one V(6), and one H(5) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one V(1) and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one H(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(2) and one H(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one H(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 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(1), one H(2), and one H(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Mg(1), one H(4), one H(5), and one H(6) 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   5.191
_cell_length_b   9.190
_cell_length_c   8.283
_cell_angle_alpha   88.317
_cell_angle_beta   110.608
_cell_angle_gamma   90.888
_symmetry_Int_Tables_number   1
_cell_volume   369.741
_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  0.232  0.576  0.362  1.0
  V  V1  1  0.472  0.422  0.147  1.0
  V  V2  1  0.517  0.954  0.833  1.0
  V  V3  1  0.499  0.547  0.811  1.0
  V  V4  1  0.503  0.056  0.179  1.0
  V  V5  1  0.959  0.248  0.081  1.0
  V  V6  1  0.086  0.747  0.946  1.0
  H  H7  1  0.110  0.163  0.593  1.0
  H  H8  1  0.848  0.245  0.424  1.0
  H  H9  1  0.093  0.342  0.579  1.0
  H  H10  1  0.829  0.654  0.416  1.0
  H  H11  1  0.181  0.755  0.633  1.0
  H  H12  1  0.913  0.817  0.390  1.0
  O  O13  1  0.650  0.394  0.972  1.0
  O  O14  1  0.368  0.908  0.009  1.0
  O  O15  1  0.332  0.575  0.973  1.0
  O  O16  1  0.670  0.102  0.999  1.0
  O  O17  1  0.150  0.387  0.228  1.0
  O  O18  1  0.823  0.897  0.819  1.0
  O  O19  1  0.795  0.618  0.795  1.0
  O  O20  1  0.189  0.096  0.210  1.0
  O  O21  1  0.673  0.241  0.246  1.0
  O  O22  1  0.315  0.757  0.757  1.0
  O  O23  1  0.124  0.276  0.943  1.0
  O  O24  1  0.071  0.709  0.142  1.0
  O  O25  1  0.599  0.535  0.322  1.0
  O  O26  1  0.332  0.047  0.657  1.0
  O  O27  1  0.304  0.484  0.611  1.0
  O  O28  1  0.693  0.956  0.344  1.0
  O  O29  1  0.977  0.250  0.556  1.0
  O  O30  1  0.994  0.721  0.444  1.0
[/CIF]
.
The compound described by MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted trigonal bipyramidal geometry to one O(12), one O(13), one O(15), one O(18), and one O(5) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(9) atom. In the second V site, V(2) is bonded in a distorted trigonal bipyramidal geometry to one O(10), one O(14), one O(2), one O(4), and one O(6) atom. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(15), one O(3), and one O(7) atom. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(4), one O(8), and one O(9) atom. 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(14) and one O(17) atom. In the second H site, H(2) is bonded in a linear geometry to one O(17) and one O(9) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(15) and one O(17) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(13) and one O(18) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(10) and one O(18) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(16) and one O(18) 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 distorted trigonal planar geometry to one V(2), one V(4), and one V(6) atom. In the third O site, O(3) is bonded in a trigonal planar 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 T-shaped geometry to one Mg(1), one V(1), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to 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 tetrahedral geometry to one V(1), one V(4), one V(5), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one V(2), one V(3), one V(6), and one H(5) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one V(1) and one V(5) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one H(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(2) and one H(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one H(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 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(1), one H(2), and one H(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Mg(1), one H(4), one H(5), and one H(6) 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   5.191
_cell_length_b   9.190
_cell_length_c   8.283
_cell_angle_alpha   88.317
_cell_angle_beta   110.608
_cell_angle_gamma   90.888
_symmetry_Int_Tables_number   1
_cell_volume   369.741
_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  0.232  0.576  0.362  1.0
  V  V1  1  0.472  0.422  0.147  1.0
  V  V2  1  0.517  0.954  0.833  1.0
  V  V3  1  0.499  0.547  0.811  1.0
  V  V4  1  0.503  0.056  0.179  1.0
  V  V5  1  0.959  0.248  0.081  1.0
  V  V6  1  0.086  0.747  0.946  1.0
  H  H7  1  0.110  0.163  0.593  1.0
  H  H8  1  0.848  0.245  0.424  1.0
  H  H9  1  0.093  0.342  0.579  1.0
  H  H10  1  0.829  0.654  0.416  1.0
  H  H11  1  0.181  0.755  0.633  1.0
  H  H12  1  0.913  0.817  0.390  1.0
  O  O13  1  0.650  0.394  0.972  1.0
  O  O14  1  0.368  0.908  0.009  1.0
  O  O15  1  0.332  0.575  0.973  1.0
  O  O16  1  0.670  0.102  0.999  1.0
  O  O17  1  0.150  0.387  0.228  1.0
  O  O18  1  0.823  0.897  0.819  1.0
  O  O19  1  0.795  0.618  0.795  1.0
  O  O20  1  0.189  0.096  0.210  1.0
  O  O21  1  0.673  0.241  0.246  1.0
  O  O22  1  0.315  0.757  0.757  1.0
  O  O23  1  0.124  0.276  0.943  1.0
  O  O24  1  0.071  0.709  0.142  1.0
  O  O25  1  0.599  0.535  0.322  1.0
  O  O26  1  0.332  0.047  0.657  1.0
  O  O27  1  0.304  0.484  0.611  1.0
  O  O28  1  0.693  0.956  0.344  1.0
  O  O29  1  0.977  0.250  0.556  1.0
  O  O30  1  0.994  0.721  0.444  1.0
[/CIF]
.