The compound described by LiNbAs2 crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one As(7), two equivalent As(9), and three equivalent As(8) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one As(8), two equivalent As(10), and two equivalent As(9) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one As(12), two equivalent As(11), and three equivalent As(10) atoms. In the fourth Li site, Li(4) is bonded in a 7-coordinate geometry to one As(10), three equivalent As(11), and three equivalent As(12) atoms. In the fifth Li site, Li(5) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(12) atoms. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to two equivalent As(2) and three equivalent As(1) atoms. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one As(1), two equivalent As(3), and three equivalent As(2) atoms. In the second Nb site, Nb(2) is bonded to one As(2), two equivalent As(4), and three equivalent As(3) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the third Nb site, Nb(3) is bonded to one As(3), two equivalent As(5), and three equivalent As(4) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the fourth Nb site, Nb(4) is bonded to one As(4), two equivalent As(6), and three equivalent As(5) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the fifth Nb site, Nb(5) is bonded to one As(5), two equivalent As(7), and three equivalent As(6) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to one As(6), two equivalent As(8), and three equivalent As(7) atoms. There are twelve inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Li(5), three equivalent Li(6), and one Nb(1) atom. In the second As site, As(2) is bonded to two equivalent Li(6), one Nb(2), and three equivalent Nb(1) atoms to form distorted AsLi2Nb4 pentagonal pyramids that share corners with two equivalent As(3)Nb6 pentagonal pyramids, corners with two equivalent As(4)Nb6 pentagonal pyramids, corners with four equivalent As(2)Li2Nb4 pentagonal pyramids, edges with two equivalent As(2)Li2Nb4 pentagonal pyramids, edges with two equivalent As(3)Nb6 pentagonal pyramids, and  a faceface with one As(3)Nb6 pentagonal pyramid. In the third As site, As(3) is bonded to one Nb(3), two equivalent Nb(1), and three equivalent Nb(2) atoms to form distorted AsNb6 pentagonal pyramids that share corners with two equivalent As(2)Li2Nb4 pentagonal pyramids, corners with two equivalent As(4)Nb6 pentagonal pyramids, corners with two equivalent As(5)Nb6 pentagonal pyramids, corners with four equivalent As(3)Nb6 pentagonal pyramids, edges with two equivalent As(2)Li2Nb4 pentagonal pyramids, edges with two equivalent As(3)Nb6 pentagonal pyramids, edges with two equivalent As(4)Nb6 pentagonal pyramids,  a faceface with one As(2)Li2Nb4 pentagonal pyramid, and  a faceface with one As(4)Nb6 pentagonal pyramid. In the fourth As site, As(4) is bonded to one Nb(4), two equivalent Nb(2), and three equivalent Nb(3) atoms to form distorted AsNb6 pentagonal pyramids that share corners with two equivalent As(2)Li2Nb4 pentagonal pyramids, corners with two equivalent As(3)Nb6 pentagonal pyramids, corners with two equivalent As(5)Nb6 pentagonal pyramids, corners with two equivalent As(6)Nb6 pentagonal pyramids, corners with four equivalent As(4)Nb6 pentagonal pyramids, edges with two equivalent As(3)Nb6 pentagonal pyramids, edges with two equivalent As(4)Nb6 pentagonal pyramids, edges with two equivalent As(5)Nb6 pentagonal pyramids,  a faceface with one As(3)Nb6 pentagonal pyramid, and  a faceface with one As(5)Nb6 pentagonal pyramid. In the fifth As site, As(5) is bonded to one Nb(5), two equivalent Nb(3), and three equivalent Nb(4) atoms to form a mixture of distorted edge, face, and corner-sharing AsNb6 pentagonal pyramids. In the sixth As site, As(6) is bonded to one Nb(6), two equivalent Nb(4), and three equivalent Nb(5) atoms to form a mixture of distorted edge, face, and corner-sharing AsNb6 pentagonal pyramids. In the seventh As site, As(7) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Nb(5), and three equivalent Nb(6) atoms. In the eighth As site, As(8) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Li(1), two equivalent Nb(6), and two equivalent As(9) atoms. In the ninth As site, As(9) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent As(8) atoms. In the tenth As site, As(10) is bonded in a 8-coordinate geometry to one Li(4), two equivalent Li(2), three equivalent Li(3), and two equivalent As(11) atoms. In the eleventh As site, As(11) is bonded in a 4-coordinate geometry to two equivalent Li(3), three equivalent Li(4), two equivalent As(10), and two equivalent As(12) atoms. In the twelfth As site, As(12) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(5), three equivalent Li(4), and two equivalent As(11) atoms. is represented by the CIF card [CIF]
data_LiNbAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.933
_cell_length_c   27.296
_cell_angle_alpha   84.930
_cell_angle_beta   84.930
_cell_angle_gamma   41.627
_symmetry_Int_Tables_number   1
_cell_volume   439.312
_cell_formula_units_Z   6
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
  Li  Li0  1  0.982  0.982  0.420  1.0
  Li  Li1  1  0.330  0.330  0.331  1.0
  Li  Li2  1  0.632  0.632  0.242  1.0
  Li  Li3  1  0.025  0.025  0.161  1.0
  Li  Li4  1  0.377  0.377  0.075  1.0
  Li  Li5  1  0.749  0.749  0.994  1.0
  Nb  Nb6  1  0.057  0.057  0.917  1.0
  Nb  Nb7  1  0.377  0.377  0.832  1.0
  Nb  Nb8  1  0.694  0.694  0.750  1.0
  Nb  Nb9  1  0.013  0.013  0.667  1.0
  Nb  Nb10  1  0.329  0.329  0.584  1.0
  Nb  Nb11  1  0.650  0.650  0.503  1.0
  As  As12  1  0.033  0.033  0.015  1.0
  As  As13  1  0.347  0.347  0.927  1.0
  As  As14  1  0.658  0.658  0.847  1.0
  As  As15  1  0.978  0.978  0.764  1.0
  As  As16  1  0.295  0.295  0.681  1.0
  As  As17  1  0.611  0.611  0.599  1.0
  As  As18  1  0.932  0.932  0.516  1.0
  As  As19  1  0.289  0.289  0.440  1.0
  As  As20  1  0.666  0.666  0.389  1.0
  As  As21  1  0.920  0.920  0.262  1.0
  As  As22  1  0.324  0.324  0.198  1.0
  As  As23  1  0.734  0.734  0.137  1.0
[/CIF]
.
The compound described by LiNbAs2 crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one As(7), two equivalent As(9), and three equivalent As(8) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one As(8), two equivalent As(10), and two equivalent As(9) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one As(12), two equivalent As(11), and three equivalent As(10) atoms. In the fourth Li site, Li(4) is bonded in a 7-coordinate geometry to one As(10), three equivalent As(11), and three equivalent As(12) atoms. In the fifth Li site, Li(5) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(12) atoms. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to two equivalent As(2) and three equivalent As(1) atoms. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one As(1), two equivalent As(3), and three equivalent As(2) atoms. In the second Nb site, Nb(2) is bonded to one As(2), two equivalent As(4), and three equivalent As(3) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the third Nb site, Nb(3) is bonded to one As(3), two equivalent As(5), and three equivalent As(4) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the fourth Nb site, Nb(4) is bonded to one As(4), two equivalent As(6), and three equivalent As(5) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the fifth Nb site, Nb(5) is bonded to one As(5), two equivalent As(7), and three equivalent As(6) atoms to form a mixture of distorted edge, face, and corner-sharing NbAs6 pentagonal pyramids. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to one As(6), two equivalent As(8), and three equivalent As(7) atoms. There are twelve inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Li(5), three equivalent Li(6), and one Nb(1) atom. In the second As site, As(2) is bonded to two equivalent Li(6), one Nb(2), and three equivalent Nb(1) atoms to form distorted AsLi2Nb4 pentagonal pyramids that share corners with two equivalent As(3)Nb6 pentagonal pyramids, corners with two equivalent As(4)Nb6 pentagonal pyramids, corners with four equivalent As(2)Li2Nb4 pentagonal pyramids, edges with two equivalent As(2)Li2Nb4 pentagonal pyramids, edges with two equivalent As(3)Nb6 pentagonal pyramids, and  a faceface with one As(3)Nb6 pentagonal pyramid. In the third As site, As(3) is bonded to one Nb(3), two equivalent Nb(1), and three equivalent Nb(2) atoms to form distorted AsNb6 pentagonal pyramids that share corners with two equivalent As(2)Li2Nb4 pentagonal pyramids, corners with two equivalent As(4)Nb6 pentagonal pyramids, corners with two equivalent As(5)Nb6 pentagonal pyramids, corners with four equivalent As(3)Nb6 pentagonal pyramids, edges with two equivalent As(2)Li2Nb4 pentagonal pyramids, edges with two equivalent As(3)Nb6 pentagonal pyramids, edges with two equivalent As(4)Nb6 pentagonal pyramids,  a faceface with one As(2)Li2Nb4 pentagonal pyramid, and  a faceface with one As(4)Nb6 pentagonal pyramid. In the fourth As site, As(4) is bonded to one Nb(4), two equivalent Nb(2), and three equivalent Nb(3) atoms to form distorted AsNb6 pentagonal pyramids that share corners with two equivalent As(2)Li2Nb4 pentagonal pyramids, corners with two equivalent As(3)Nb6 pentagonal pyramids, corners with two equivalent As(5)Nb6 pentagonal pyramids, corners with two equivalent As(6)Nb6 pentagonal pyramids, corners with four equivalent As(4)Nb6 pentagonal pyramids, edges with two equivalent As(3)Nb6 pentagonal pyramids, edges with two equivalent As(4)Nb6 pentagonal pyramids, edges with two equivalent As(5)Nb6 pentagonal pyramids,  a faceface with one As(3)Nb6 pentagonal pyramid, and  a faceface with one As(5)Nb6 pentagonal pyramid. In the fifth As site, As(5) is bonded to one Nb(5), two equivalent Nb(3), and three equivalent Nb(4) atoms to form a mixture of distorted edge, face, and corner-sharing AsNb6 pentagonal pyramids. In the sixth As site, As(6) is bonded to one Nb(6), two equivalent Nb(4), and three equivalent Nb(5) atoms to form a mixture of distorted edge, face, and corner-sharing AsNb6 pentagonal pyramids. In the seventh As site, As(7) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Nb(5), and three equivalent Nb(6) atoms. In the eighth As site, As(8) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Li(1), two equivalent Nb(6), and two equivalent As(9) atoms. In the ninth As site, As(9) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent As(8) atoms. In the tenth As site, As(10) is bonded in a 8-coordinate geometry to one Li(4), two equivalent Li(2), three equivalent Li(3), and two equivalent As(11) atoms. In the eleventh As site, As(11) is bonded in a 4-coordinate geometry to two equivalent Li(3), three equivalent Li(4), two equivalent As(10), and two equivalent As(12) atoms. In the twelfth As site, As(12) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(5), three equivalent Li(4), and two equivalent As(11) atoms. is represented by the CIF card [CIF]
data_LiNbAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.933
_cell_length_c   27.296
_cell_angle_alpha   84.930
_cell_angle_beta   84.930
_cell_angle_gamma   41.627
_symmetry_Int_Tables_number   1
_cell_volume   439.312
_cell_formula_units_Z   6
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
  Li  Li0  1  0.982  0.982  0.420  1.0
  Li  Li1  1  0.330  0.330  0.331  1.0
  Li  Li2  1  0.632  0.632  0.242  1.0
  Li  Li3  1  0.025  0.025  0.161  1.0
  Li  Li4  1  0.377  0.377  0.075  1.0
  Li  Li5  1  0.749  0.749  0.994  1.0
  Nb  Nb6  1  0.057  0.057  0.917  1.0
  Nb  Nb7  1  0.377  0.377  0.832  1.0
  Nb  Nb8  1  0.694  0.694  0.750  1.0
  Nb  Nb9  1  0.013  0.013  0.667  1.0
  Nb  Nb10  1  0.329  0.329  0.584  1.0
  Nb  Nb11  1  0.650  0.650  0.503  1.0
  As  As12  1  0.033  0.033  0.015  1.0
  As  As13  1  0.347  0.347  0.927  1.0
  As  As14  1  0.658  0.658  0.847  1.0
  As  As15  1  0.978  0.978  0.764  1.0
  As  As16  1  0.295  0.295  0.681  1.0
  As  As17  1  0.611  0.611  0.599  1.0
  As  As18  1  0.932  0.932  0.516  1.0
  As  As19  1  0.289  0.289  0.440  1.0
  As  As20  1  0.666  0.666  0.389  1.0
  As  As21  1  0.920  0.920  0.262  1.0
  As  As22  1  0.324  0.324  0.198  1.0
  As  As23  1  0.734  0.734  0.137  1.0
[/CIF]
.