The material described by MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate 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 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 square pyramids. In the second V site, V(2) is bonded in a 5-coordinate 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 to one O(1), one O(10), one O(15), one O(3), and one O(7) atom to form distorted edge-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 distorted 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 distorted single-bond geometry to one O(13) and one O(18) atom. In the second H site, H(2) is bonded in a linear 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 linear geometry to one O(15) and one O(17) atom. In the fifth H site, H(5) is bonded in a single-bond 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 distorted 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 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 trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted 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 150 degrees geometry to one V(2) and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the ninth O site, O(9) is bonded in a 3-coordinate 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 non-coplanar geometry to 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 3-coordinate geometry to one Mg(1), one V(6), and one H(5) 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(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(2) and one H(2) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Mg(1), one V(3), and one H(4) atom. In the sixteenth O site, O(16) is bonded in a distorted 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 water-like geometry to one Mg(1), one H(1), and one H(5) atom. is represented by the CIF card [CIF]
data_MgV6(HO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   9.438
_cell_length_c   8.092
_cell_angle_alpha   89.336
_cell_angle_beta   109.870
_cell_angle_gamma   90.660
_symmetry_Int_Tables_number   1
_cell_volume   381.382
_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  0.223  0.568  0.369  1.0
  V  V1  1  0.462  0.421  0.157  1.0
  V  V2  1  0.524  0.925  0.839  1.0
  V  V3  1  0.504  0.559  0.814  1.0
  V  V4  1  0.480  0.061  0.175  1.0
  V  V5  1  0.893  0.247  0.037  1.0
  V  V6  1  0.104  0.740  0.955  1.0
  H  H7  1  0.804  0.662  0.407  1.0
  H  H8  1  0.222  0.148  0.610  1.0
  H  H9  1  0.029  0.244  0.691  1.0
  H  H10  1  0.217  0.331  0.599  1.0
  H  H11  1  0.943  0.759  0.304  1.0
  H  H12  1  0.792  0.908  0.419  1.0
  O  O13  1  0.616  0.397  0.969  1.0
  O  O14  1  0.384  0.895  0.033  1.0
  O  O15  1  0.333  0.568  0.990  1.0
  O  O16  1  0.627  0.089  0.992  1.0
  O  O17  1  0.151  0.390  0.191  1.0
  O  O18  1  0.843  0.884  0.841  1.0
  O  O19  1  0.812  0.611  0.812  1.0
  O  O20  1  0.170  0.105  0.173  1.0
  O  O21  1  0.629  0.248  0.225  1.0
  O  O22  1  0.355  0.743  0.784  1.0
  O  O23  1  0.962  0.253  0.853  1.0
  O  O24  1  0.086  0.706  0.157  1.0
  O  O25  1  0.598  0.527  0.334  1.0
  O  O26  1  0.357  0.013  0.656  1.0
  O  O27  1  0.328  0.486  0.611  1.0
  O  O28  1  0.647  0.980  0.380  1.0
  O  O29  1  0.106  0.240  0.589  1.0
  O  O30  1  0.961  0.728  0.425  1.0
[/CIF]
.
The material described by MgV6(HO3)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate 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 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 square pyramids. In the second V site, V(2) is bonded in a 5-coordinate 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 to one O(1), one O(10), one O(15), one O(3), and one O(7) atom to form distorted edge-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 distorted 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 distorted single-bond geometry to one O(13) and one O(18) atom. In the second H site, H(2) is bonded in a linear 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 linear geometry to one O(15) and one O(17) atom. In the fifth H site, H(5) is bonded in a single-bond 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 distorted 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 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 trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted 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 150 degrees geometry to one V(2) and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the ninth O site, O(9) is bonded in a 3-coordinate 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 non-coplanar geometry to 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 3-coordinate geometry to one Mg(1), one V(6), and one H(5) 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(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(2) and one H(2) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Mg(1), one V(3), and one H(4) atom. In the sixteenth O site, O(16) is bonded in a distorted 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 water-like geometry to one Mg(1), one H(1), and one H(5) atom. is represented by the CIF card [CIF]
data_MgV6(HO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   9.438
_cell_length_c   8.092
_cell_angle_alpha   89.336
_cell_angle_beta   109.870
_cell_angle_gamma   90.660
_symmetry_Int_Tables_number   1
_cell_volume   381.382
_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  0.223  0.568  0.369  1.0
  V  V1  1  0.462  0.421  0.157  1.0
  V  V2  1  0.524  0.925  0.839  1.0
  V  V3  1  0.504  0.559  0.814  1.0
  V  V4  1  0.480  0.061  0.175  1.0
  V  V5  1  0.893  0.247  0.037  1.0
  V  V6  1  0.104  0.740  0.955  1.0
  H  H7  1  0.804  0.662  0.407  1.0
  H  H8  1  0.222  0.148  0.610  1.0
  H  H9  1  0.029  0.244  0.691  1.0
  H  H10  1  0.217  0.331  0.599  1.0
  H  H11  1  0.943  0.759  0.304  1.0
  H  H12  1  0.792  0.908  0.419  1.0
  O  O13  1  0.616  0.397  0.969  1.0
  O  O14  1  0.384  0.895  0.033  1.0
  O  O15  1  0.333  0.568  0.990  1.0
  O  O16  1  0.627  0.089  0.992  1.0
  O  O17  1  0.151  0.390  0.191  1.0
  O  O18  1  0.843  0.884  0.841  1.0
  O  O19  1  0.812  0.611  0.812  1.0
  O  O20  1  0.170  0.105  0.173  1.0
  O  O21  1  0.629  0.248  0.225  1.0
  O  O22  1  0.355  0.743  0.784  1.0
  O  O23  1  0.962  0.253  0.853  1.0
  O  O24  1  0.086  0.706  0.157  1.0
  O  O25  1  0.598  0.527  0.334  1.0
  O  O26  1  0.357  0.013  0.656  1.0
  O  O27  1  0.328  0.486  0.611  1.0
  O  O28  1  0.647  0.980  0.380  1.0
  O  O29  1  0.106  0.240  0.589  1.0
  O  O30  1  0.961  0.728  0.425  1.0
[/CIF]
.