The material described by MgV2(CO3)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one V(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one C(2) atom. is represented by the CIF card [CIF]
data_MgV2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.447
_cell_length_b   5.983
_cell_length_c   7.708
_cell_angle_alpha   92.214
_cell_angle_beta   88.467
_cell_angle_gamma   92.008
_symmetry_Int_Tables_number   1
_cell_volume   204.759
_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  0.500  0.000  0.500  1.0
  V  V1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  C  C3  1  0.006  0.129  0.750  1.0
  C  C4  1  0.501  0.358  0.257  1.0
  C  C5  1  0.499  0.642  0.743  1.0
  C  C6  1  0.994  0.871  0.250  1.0
  O  O7  1  0.137  0.195  0.603  1.0
  O  O8  1  0.149  0.136  0.889  1.0
  O  O9  1  0.252  0.454  0.280  1.0
  O  O10  1  0.275  0.939  0.252  1.0
  O  O11  1  0.339  0.692  0.605  1.0
  O  O12  1  0.396  0.701  0.893  1.0
  O  O13  1  0.604  0.299  0.107  1.0
  O  O14  1  0.661  0.308  0.395  1.0
  O  O15  1  0.725  0.061  0.748  1.0
  O  O16  1  0.748  0.546  0.720  1.0
  O  O17  1  0.851  0.864  0.111  1.0
  O  O18  1  0.863  0.805  0.397  1.0
[/CIF]
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The material described by MgV2(CO3)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one V(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one V(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one C(2) atom. is represented by the CIF card [CIF]
data_MgV2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.447
_cell_length_b   5.983
_cell_length_c   7.708
_cell_angle_alpha   92.214
_cell_angle_beta   88.467
_cell_angle_gamma   92.008
_symmetry_Int_Tables_number   1
_cell_volume   204.759
_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  0.500  0.000  0.500  1.0
  V  V1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  C  C3  1  0.006  0.129  0.750  1.0
  C  C4  1  0.501  0.358  0.257  1.0
  C  C5  1  0.499  0.642  0.743  1.0
  C  C6  1  0.994  0.871  0.250  1.0
  O  O7  1  0.137  0.195  0.603  1.0
  O  O8  1  0.149  0.136  0.889  1.0
  O  O9  1  0.252  0.454  0.280  1.0
  O  O10  1  0.275  0.939  0.252  1.0
  O  O11  1  0.339  0.692  0.605  1.0
  O  O12  1  0.396  0.701  0.893  1.0
  O  O13  1  0.604  0.299  0.107  1.0
  O  O14  1  0.661  0.308  0.395  1.0
  O  O15  1  0.725  0.061  0.748  1.0
  O  O16  1  0.748  0.546  0.720  1.0
  O  O17  1  0.851  0.864  0.111  1.0
  O  O18  1  0.863  0.805  0.397  1.0
[/CIF]
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