The material structure described by Sr3Zr2N4 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted SrN4 tetrahedra that share corners with two equivalent Sr(1)N4 tetrahedra, corners with four equivalent Zr(1)N4 tetrahedra, and  an edgeedge with one Sr(1)N4 tetrahedra. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted ZrN4 tetrahedra that share corners with eight equivalent Sr(1)N4 tetrahedra. In the second Zr site, Zr(2) is bonded in a see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. In the second N site, N(2) is bonded to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner and edge-sharing NSr3Zr2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Zr2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.343
_cell_length_b   10.380
_cell_length_c   10.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   780.296
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.502  0.174  0.440  1.0
  Sr  Sr1  1  0.998  0.826  0.440  1.0
  Sr  Sr2  1  0.502  0.326  0.060  1.0
  Sr  Sr3  1  0.998  0.674  0.060  1.0
  Sr  Sr4  1  0.498  0.826  0.560  1.0
  Sr  Sr5  1  0.002  0.174  0.560  1.0
  Sr  Sr6  1  0.498  0.674  0.940  1.0
  Sr  Sr7  1  0.002  0.326  0.940  1.0
  Sr  Sr8  1  0.750  0.500  0.340  1.0
  Sr  Sr9  1  0.750  0.000  0.160  1.0
  Sr  Sr10  1  0.250  0.500  0.660  1.0
  Sr  Sr11  1  0.250  0.000  0.840  1.0
  Zr  Zr12  1  0.750  0.500  0.698  1.0
  Zr  Zr13  1  0.750  0.000  0.802  1.0
  Zr  Zr14  1  0.250  0.500  0.302  1.0
  Zr  Zr15  1  0.250  0.000  0.198  1.0
  Zr  Zr16  1  0.554  0.250  0.750  1.0
  Zr  Zr17  1  0.946  0.750  0.750  1.0
  Zr  Zr18  1  0.446  0.750  0.250  1.0
  Zr  Zr19  1  0.054  0.250  0.250  1.0
  N  N20  1  0.720  0.322  0.599  1.0
  N  N21  1  0.780  0.678  0.599  1.0
  N  N22  1  0.720  0.178  0.901  1.0
  N  N23  1  0.780  0.822  0.901  1.0
  N  N24  1  0.280  0.678  0.401  1.0
  N  N25  1  0.220  0.322  0.401  1.0
  N  N26  1  0.280  0.822  0.099  1.0
  N  N27  1  0.220  0.178  0.099  1.0
  N  N28  1  0.524  0.455  0.815  1.0
  N  N29  1  0.976  0.545  0.815  1.0
  N  N30  1  0.524  0.045  0.685  1.0
  N  N31  1  0.976  0.955  0.685  1.0
  N  N32  1  0.476  0.545  0.185  1.0
  N  N33  1  0.024  0.455  0.185  1.0
  N  N34  1  0.476  0.955  0.315  1.0
  N  N35  1  0.024  0.045  0.315  1.0
[/CIF]
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The material structure described by Sr3Zr2N4 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted SrN4 tetrahedra that share corners with two equivalent Sr(1)N4 tetrahedra, corners with four equivalent Zr(1)N4 tetrahedra, and  an edgeedge with one Sr(1)N4 tetrahedra. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted ZrN4 tetrahedra that share corners with eight equivalent Sr(1)N4 tetrahedra. In the second Zr site, Zr(2) is bonded in a see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. In the second N site, N(2) is bonded to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner and edge-sharing NSr3Zr2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Zr2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.343
_cell_length_b   10.380
_cell_length_c   10.238
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   780.296
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.502  0.174  0.440  1.0
  Sr  Sr1  1  0.998  0.826  0.440  1.0
  Sr  Sr2  1  0.502  0.326  0.060  1.0
  Sr  Sr3  1  0.998  0.674  0.060  1.0
  Sr  Sr4  1  0.498  0.826  0.560  1.0
  Sr  Sr5  1  0.002  0.174  0.560  1.0
  Sr  Sr6  1  0.498  0.674  0.940  1.0
  Sr  Sr7  1  0.002  0.326  0.940  1.0
  Sr  Sr8  1  0.750  0.500  0.340  1.0
  Sr  Sr9  1  0.750  0.000  0.160  1.0
  Sr  Sr10  1  0.250  0.500  0.660  1.0
  Sr  Sr11  1  0.250  0.000  0.840  1.0
  Zr  Zr12  1  0.750  0.500  0.698  1.0
  Zr  Zr13  1  0.750  0.000  0.802  1.0
  Zr  Zr14  1  0.250  0.500  0.302  1.0
  Zr  Zr15  1  0.250  0.000  0.198  1.0
  Zr  Zr16  1  0.554  0.250  0.750  1.0
  Zr  Zr17  1  0.946  0.750  0.750  1.0
  Zr  Zr18  1  0.446  0.750  0.250  1.0
  Zr  Zr19  1  0.054  0.250  0.250  1.0
  N  N20  1  0.720  0.322  0.599  1.0
  N  N21  1  0.780  0.678  0.599  1.0
  N  N22  1  0.720  0.178  0.901  1.0
  N  N23  1  0.780  0.822  0.901  1.0
  N  N24  1  0.280  0.678  0.401  1.0
  N  N25  1  0.220  0.322  0.401  1.0
  N  N26  1  0.280  0.822  0.099  1.0
  N  N27  1  0.220  0.178  0.099  1.0
  N  N28  1  0.524  0.455  0.815  1.0
  N  N29  1  0.976  0.545  0.815  1.0
  N  N30  1  0.524  0.045  0.685  1.0
  N  N31  1  0.976  0.955  0.685  1.0
  N  N32  1  0.476  0.545  0.185  1.0
  N  N33  1  0.024  0.455  0.185  1.0
  N  N34  1  0.476  0.955  0.315  1.0
  N  N35  1  0.024  0.045  0.315  1.0
[/CIF]
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