The material structure described by SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ca(1), and one Mn(1) atom to form distorted OSr4CaMn octahedra that share  a cornercorner with one O(2)SrCa4Mn octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Ca(1), and one Mn(1) atom to form distorted OSrCa4Mn octahedra that share  a cornercorner with one O(1)Sr4CaMn octahedra, corners with four equivalent O(2)SrCa4Mn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(3)Sr2Ca2Mn2 octahedra, corners with six equivalent O(1)Sr4CaMn octahedra, corners with six equivalent O(2)SrCa4Mn octahedra, edges with two equivalent O(3)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4CaMn octahedra, faces with two equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-56°. is represented by the CIF card [CIF]
data_SrCaMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.802
_cell_length_b   3.802
_cell_length_c   6.705
_cell_angle_alpha   106.468
_cell_angle_beta   106.467
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   88.774
_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
  Ca  Ca0  1  0.642  0.642  0.284  1.0
  Mn  Mn1  1  0.001  0.001  0.002  1.0
  O  O2  1  0.838  0.838  0.675  1.0
  O  O3  1  0.158  0.158  0.315  1.0
  O  O4  1  0.504  0.004  0.009  1.0
  O  O5  1  0.004  0.504  0.009  1.0
  Sr  Sr6  1  0.353  0.353  0.706  1.0
[/CIF]
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The material structure described by SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ca(1), and one Mn(1) atom to form distorted OSr4CaMn octahedra that share  a cornercorner with one O(2)SrCa4Mn octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Ca(1), and one Mn(1) atom to form distorted OSrCa4Mn octahedra that share  a cornercorner with one O(1)Sr4CaMn octahedra, corners with four equivalent O(2)SrCa4Mn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(3)Sr2Ca2Mn2 octahedra, corners with six equivalent O(1)Sr4CaMn octahedra, corners with six equivalent O(2)SrCa4Mn octahedra, edges with two equivalent O(3)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4CaMn octahedra, faces with two equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-56°. is represented by the CIF card [CIF]
data_SrCaMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.802
_cell_length_b   3.802
_cell_length_c   6.705
_cell_angle_alpha   106.468
_cell_angle_beta   106.467
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   88.774
_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
  Ca  Ca0  1  0.642  0.642  0.284  1.0
  Mn  Mn1  1  0.001  0.001  0.002  1.0
  O  O2  1  0.838  0.838  0.675  1.0
  O  O3  1  0.158  0.158  0.315  1.0
  O  O4  1  0.504  0.004  0.009  1.0
  O  O5  1  0.004  0.504  0.009  1.0
  Sr  Sr6  1  0.353  0.353  0.706  1.0
[/CIF]
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