The material structure described by LiCrP2O7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Cr(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second P site, P(2) is bonded to one O(10), one O(8), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the third P site, P(3) is bonded to one O(10), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the fourth P site, P(4) is bonded to one O(5), one O(9), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-49°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one P(3) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the seventh O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(4) atom. is represented by the CIF card [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.462
_cell_length_b   6.462
_cell_length_c   6.680
_cell_angle_alpha   70.180
_cell_angle_beta   70.180
_cell_angle_gamma   80.316
_symmetry_Int_Tables_number   1
_cell_volume   246.390
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.184  0.316  0.500  1.0
  Cr  Cr1  1  0.816  0.684  0.500  1.0
  Li  Li2  1  0.672  0.828  0.000  1.0
  Li  Li3  1  0.328  0.172  0.000  1.0
  O  O4  1  0.741  0.551  0.837  1.0
  O  O5  1  0.949  0.759  0.163  1.0
  O  O6  1  0.476  0.279  0.545  1.0
  O  O7  1  0.644  0.144  0.973  1.0
  O  O8  1  0.524  0.721  0.455  1.0
  O  O9  1  0.199  0.699  0.812  1.0
  O  O10  1  0.356  0.856  0.027  1.0
  O  O11  1  0.801  0.301  0.188  1.0
  O  O12  1  0.221  0.024  0.455  1.0
  O  O13  1  0.859  0.359  0.505  1.0
  O  O14  1  0.259  0.449  0.163  1.0
  O  O15  1  0.051  0.241  0.837  1.0
  O  O16  1  0.779  0.976  0.545  1.0
  O  O17  1  0.141  0.641  0.495  1.0
  P  P18  1  0.196  0.696  0.056  1.0
  P  P19  1  0.281  0.781  0.548  1.0
  P  P20  1  0.719  0.219  0.452  1.0
  P  P21  1  0.804  0.304  0.944  1.0
[/CIF]
.
The material structure described by LiCrP2O7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Cr(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second P site, P(2) is bonded to one O(10), one O(8), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the third P site, P(3) is bonded to one O(10), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the fourth P site, P(4) is bonded to one O(5), one O(9), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-49°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the second O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one P(3) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the seventh O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(4) atom. is represented by the CIF card [CIF]
data_LiCrP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.462
_cell_length_b   6.462
_cell_length_c   6.680
_cell_angle_alpha   70.180
_cell_angle_beta   70.180
_cell_angle_gamma   80.316
_symmetry_Int_Tables_number   1
_cell_volume   246.390
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.184  0.316  0.500  1.0
  Cr  Cr1  1  0.816  0.684  0.500  1.0
  Li  Li2  1  0.672  0.828  0.000  1.0
  Li  Li3  1  0.328  0.172  0.000  1.0
  O  O4  1  0.741  0.551  0.837  1.0
  O  O5  1  0.949  0.759  0.163  1.0
  O  O6  1  0.476  0.279  0.545  1.0
  O  O7  1  0.644  0.144  0.973  1.0
  O  O8  1  0.524  0.721  0.455  1.0
  O  O9  1  0.199  0.699  0.812  1.0
  O  O10  1  0.356  0.856  0.027  1.0
  O  O11  1  0.801  0.301  0.188  1.0
  O  O12  1  0.221  0.024  0.455  1.0
  O  O13  1  0.859  0.359  0.505  1.0
  O  O14  1  0.259  0.449  0.163  1.0
  O  O15  1  0.051  0.241  0.837  1.0
  O  O16  1  0.779  0.976  0.545  1.0
  O  O17  1  0.141  0.641  0.495  1.0
  P  P18  1  0.196  0.696  0.056  1.0
  P  P19  1  0.281  0.781  0.548  1.0
  P  P20  1  0.719  0.219  0.452  1.0
  P  P21  1  0.804  0.304  0.944  1.0
[/CIF]
.