The material structure described by Sr2NiO3Cl crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2); three equivalent O(1); and four O(3,3,3,3) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1); three equivalent O(2); and four O(3,3,3,3) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to four O(3,3,3,3); two equivalent Cl(1); and three equivalent Cl(2) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four O(3,3,3,3); two equivalent Cl(2); and three equivalent Cl(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1) and four O(3,3,3,3) atoms to form corner-sharing NiO5 square pyramids. In the second Ni site, Ni(2) is bonded to one O(2) and four O(3,3,3,3) atoms to form corner-sharing NiO5 square pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Ni(1) atom to form distorted OSr5Ni octahedra that share corners with four equivalent O(1)Sr5Ni octahedra; corners with twelve O(3,3,3,3)Sr4Ni2 octahedra; edges with two equivalent O(1)Sr5Ni octahedra; edges with six equivalent O(2)Sr5Ni octahedra; and faces with four O(3,3,3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 14-56°. In the second O site, O(2) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Ni(2) atom to form distorted OSr5Ni octahedra that share corners with four equivalent O(2)Sr5Ni octahedra; corners with twelve O(3,3,3,3)Sr4Ni2 octahedra; edges with two equivalent O(2)Sr5Ni octahedra; edges with six equivalent O(1)Sr5Ni octahedra; and faces with four O(3,3,3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 12-54°. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the fourth O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-56°. In the fifth O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the sixth O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to two equivalent Sr(3) and three equivalent Sr(4) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to two equivalent Sr(4) and three equivalent Sr(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.895
_cell_length_b   3.896
_cell_length_c   14.717
_cell_angle_alpha   90.016
_cell_angle_beta   90.016
_cell_angle_gamma   89.867
_symmetry_Int_Tables_number   1
_cell_volume   223.348
_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
  Cl  Cl0  1  0.250  0.750  0.579  1.0
  Cl  Cl1  1  0.750  0.250  0.421  1.0
  Ni  Ni2  1  0.250  0.750  0.794  1.0
  Ni  Ni3  1  0.750  0.250  0.206  1.0
  O  O4  1  0.250  0.750  0.927  1.0
  O  O5  1  0.750  0.250  0.073  1.0
  O  O6  1  0.250  0.250  0.772  1.0
  O  O7  1  0.750  0.750  0.772  1.0
  O  O8  1  0.750  0.750  0.228  1.0
  O  O9  1  0.250  0.250  0.228  1.0
  Sr  Sr10  1  0.750  0.250  0.906  1.0
  Sr  Sr11  1  0.250  0.750  0.095  1.0
  Sr  Sr12  1  0.750  0.250  0.660  1.0
  Sr  Sr13  1  0.250  0.750  0.340  1.0
[/CIF]
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The material structure described by Sr2NiO3Cl crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2); three equivalent O(1); and four O(3,3,3,3) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1); three equivalent O(2); and four O(3,3,3,3) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to four O(3,3,3,3); two equivalent Cl(1); and three equivalent Cl(2) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four O(3,3,3,3); two equivalent Cl(2); and three equivalent Cl(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1) and four O(3,3,3,3) atoms to form corner-sharing NiO5 square pyramids. In the second Ni site, Ni(2) is bonded to one O(2) and four O(3,3,3,3) atoms to form corner-sharing NiO5 square pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Ni(1) atom to form distorted OSr5Ni octahedra that share corners with four equivalent O(1)Sr5Ni octahedra; corners with twelve O(3,3,3,3)Sr4Ni2 octahedra; edges with two equivalent O(1)Sr5Ni octahedra; edges with six equivalent O(2)Sr5Ni octahedra; and faces with four O(3,3,3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 14-56°. In the second O site, O(2) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Ni(2) atom to form distorted OSr5Ni octahedra that share corners with four equivalent O(2)Sr5Ni octahedra; corners with twelve O(3,3,3,3)Sr4Ni2 octahedra; edges with two equivalent O(2)Sr5Ni octahedra; edges with six equivalent O(1)Sr5Ni octahedra; and faces with four O(3,3,3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 12-54°. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the fourth O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-56°. In the fifth O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the sixth O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ni(1), and one Ni(2) atom to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra; corners with three equivalent O(1)Sr5Ni octahedra; corners with three equivalent O(2)Sr5Ni octahedra; edges with two equivalent O(3)Sr4Ni2 octahedra;  a faceface with one O(1)Sr5Ni octahedra;  a faceface with one O(2)Sr5Ni octahedra; and faces with four O(3,3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to two equivalent Sr(3) and three equivalent Sr(4) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to two equivalent Sr(4) and three equivalent Sr(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NiClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.895
_cell_length_b   3.896
_cell_length_c   14.717
_cell_angle_alpha   90.016
_cell_angle_beta   90.016
_cell_angle_gamma   89.867
_symmetry_Int_Tables_number   1
_cell_volume   223.348
_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
  Cl  Cl0  1  0.250  0.750  0.579  1.0
  Cl  Cl1  1  0.750  0.250  0.421  1.0
  Ni  Ni2  1  0.250  0.750  0.794  1.0
  Ni  Ni3  1  0.750  0.250  0.206  1.0
  O  O4  1  0.250  0.750  0.927  1.0
  O  O5  1  0.750  0.250  0.073  1.0
  O  O6  1  0.250  0.250  0.772  1.0
  O  O7  1  0.750  0.750  0.772  1.0
  O  O8  1  0.750  0.750  0.228  1.0
  O  O9  1  0.250  0.250  0.228  1.0
  Sr  Sr10  1  0.750  0.250  0.906  1.0
  Sr  Sr11  1  0.250  0.750  0.095  1.0
  Sr  Sr12  1  0.750  0.250  0.660  1.0
  Sr  Sr13  1  0.250  0.750  0.340  1.0
[/CIF]
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