The compound described by VCr3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. V(1) is bonded to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms to form distorted VAs6 octahedra that share corners with four equivalent Cr(1)As6 octahedra, corners with eight equivalent Cr(3)As6 octahedra, edges with two equivalent V(1)As6 octahedra, edges with four equivalent Cr(2)As6 octahedra, and faces with two equivalent Cr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms to form distorted CrAs6 octahedra that share corners with four equivalent V(1)As6 octahedra, corners with eight equivalent Cr(2)As6 octahedra, edges with two equivalent Cr(1)As6 octahedra, edges with four equivalent Cr(3)As6 octahedra, and faces with two equivalent V(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second Cr site, Cr(2) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted CrAs6 octahedra that share corners with four equivalent Cr(3)As6 octahedra, corners with eight equivalent Cr(1)As6 octahedra, edges with two equivalent Cr(2)As6 octahedra, edges with four equivalent V(1)As6 octahedra, and faces with two equivalent Cr(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Cr site, Cr(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted CrAs6 octahedra that share corners with four equivalent Cr(2)As6 octahedra, corners with eight equivalent V(1)As6 octahedra, edges with two equivalent Cr(3)As6 octahedra, edges with four equivalent Cr(1)As6 octahedra, and faces with two equivalent Cr(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one V(1), one Cr(1), two equivalent Cr(2), and two equivalent Cr(3) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one V(1), one Cr(1), two equivalent Cr(2), and two equivalent Cr(3) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to two equivalent V(1), one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to two equivalent V(1), one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_VCr3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   5.642
_cell_length_c   6.273
_cell_angle_alpha   89.877
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.090
_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
  V  V0  1  0.750  0.494  0.706  1.0
  Cr  Cr1  1  0.750  0.995  0.785  1.0
  Cr  Cr2  1  0.250  0.505  0.303  1.0
  Cr  Cr3  1  0.250  0.007  0.209  1.0
  As  As4  1  0.750  0.298  0.080  1.0
  As  As5  1  0.750  0.792  0.415  1.0
  As  As6  1  0.250  0.707  0.925  1.0
  As  As7  1  0.250  0.202  0.577  1.0
[/CIF]
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The compound described by VCr3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. V(1) is bonded to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms to form distorted VAs6 octahedra that share corners with four equivalent Cr(1)As6 octahedra, corners with eight equivalent Cr(3)As6 octahedra, edges with two equivalent V(1)As6 octahedra, edges with four equivalent Cr(2)As6 octahedra, and faces with two equivalent Cr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms to form distorted CrAs6 octahedra that share corners with four equivalent V(1)As6 octahedra, corners with eight equivalent Cr(2)As6 octahedra, edges with two equivalent Cr(1)As6 octahedra, edges with four equivalent Cr(3)As6 octahedra, and faces with two equivalent V(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the second Cr site, Cr(2) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted CrAs6 octahedra that share corners with four equivalent Cr(3)As6 octahedra, corners with eight equivalent Cr(1)As6 octahedra, edges with two equivalent Cr(2)As6 octahedra, edges with four equivalent V(1)As6 octahedra, and faces with two equivalent Cr(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the third Cr site, Cr(3) is bonded to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms to form distorted CrAs6 octahedra that share corners with four equivalent Cr(2)As6 octahedra, corners with eight equivalent V(1)As6 octahedra, edges with two equivalent Cr(3)As6 octahedra, edges with four equivalent Cr(1)As6 octahedra, and faces with two equivalent Cr(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one V(1), one Cr(1), two equivalent Cr(2), and two equivalent Cr(3) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one V(1), one Cr(1), two equivalent Cr(2), and two equivalent Cr(3) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to two equivalent V(1), one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to two equivalent V(1), one Cr(2), one Cr(3), and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_VCr3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   5.642
_cell_length_c   6.273
_cell_angle_alpha   89.877
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.090
_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
  V  V0  1  0.750  0.494  0.706  1.0
  Cr  Cr1  1  0.750  0.995  0.785  1.0
  Cr  Cr2  1  0.250  0.505  0.303  1.0
  Cr  Cr3  1  0.250  0.007  0.209  1.0
  As  As4  1  0.750  0.298  0.080  1.0
  As  As5  1  0.750  0.792  0.415  1.0
  As  As6  1  0.250  0.707  0.925  1.0
  As  As7  1  0.250  0.202  0.577  1.0
[/CIF]
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