The material described by ZrMo3B2C2 crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to one B(1), one C(1), and four equivalent C(2) atoms to form distorted ZrBC5 square pyramids that share corners with four equivalent Zr(1)BC5 square pyramids, edges with four equivalent Zr(1)BC5 square pyramids, and edges with four equivalent Mo(1)BC5 square pyramids. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one B(2), one C(2), and four equivalent C(1) atoms to form distorted MoBC5 square pyramids that share corners with four equivalent Mo(1)BC5 square pyramids, edges with four equivalent Zr(1)BC5 square pyramids, and edges with four equivalent Mo(1)BC5 square pyramids. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to two equivalent B(1), four equivalent B(2), and one C(1) atom. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to two equivalent B(2), four equivalent B(1), and one C(2) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Mo(2), four equivalent Mo(3), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(3), four equivalent Mo(2), and two equivalent B(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Zr(1), one Mo(2), and four equivalent Mo(1) atoms to form CZrMo5 octahedra that share corners with four equivalent C(1)ZrMo5 octahedra, edges with four equivalent C(2)Zr4Mo2 octahedra, and edges with four equivalent C(1)ZrMo5 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C(2) is bonded to four equivalent Zr(1), one Mo(1), and one Mo(3) atom to form CZr4Mo2 octahedra that share corners with four equivalent C(2)Zr4Mo2 octahedra, edges with four equivalent C(2)Zr4Mo2 octahedra, and edges with four equivalent C(1)ZrMo5 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_ZrB2Mo3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.977
_cell_length_b   8.977
_cell_length_c   3.161
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.496
_symmetry_Int_Tables_number   1
_cell_volume   89.230
_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
  Zr  Zr0  1  0.314  0.686  0.500  1.0
  B  B1  1  0.471  0.529  0.500  1.0
  B  B2  1  0.528  0.472  0.000  1.0
  Mo  Mo3  1  0.688  0.312  0.000  1.0
  Mo  Mo4  1  0.071  0.929  0.500  1.0
  Mo  Mo5  1  0.933  0.067  0.000  1.0
  C  C6  1  0.186  0.814  0.500  1.0
  C  C7  1  0.809  0.191  0.000  1.0
[/CIF]
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The material described by ZrMo3B2C2 crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to one B(1), one C(1), and four equivalent C(2) atoms to form distorted ZrBC5 square pyramids that share corners with four equivalent Zr(1)BC5 square pyramids, edges with four equivalent Zr(1)BC5 square pyramids, and edges with four equivalent Mo(1)BC5 square pyramids. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one B(2), one C(2), and four equivalent C(1) atoms to form distorted MoBC5 square pyramids that share corners with four equivalent Mo(1)BC5 square pyramids, edges with four equivalent Zr(1)BC5 square pyramids, and edges with four equivalent Mo(1)BC5 square pyramids. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to two equivalent B(1), four equivalent B(2), and one C(1) atom. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to two equivalent B(2), four equivalent B(1), and one C(2) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Zr(1), two equivalent Mo(2), four equivalent Mo(3), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(3), four equivalent Mo(2), and two equivalent B(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Zr(1), one Mo(2), and four equivalent Mo(1) atoms to form CZrMo5 octahedra that share corners with four equivalent C(1)ZrMo5 octahedra, edges with four equivalent C(2)Zr4Mo2 octahedra, and edges with four equivalent C(1)ZrMo5 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C(2) is bonded to four equivalent Zr(1), one Mo(1), and one Mo(3) atom to form CZr4Mo2 octahedra that share corners with four equivalent C(2)Zr4Mo2 octahedra, edges with four equivalent C(2)Zr4Mo2 octahedra, and edges with four equivalent C(1)ZrMo5 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_ZrB2Mo3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.977
_cell_length_b   8.977
_cell_length_c   3.161
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.496
_symmetry_Int_Tables_number   1
_cell_volume   89.230
_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
  Zr  Zr0  1  0.314  0.686  0.500  1.0
  B  B1  1  0.471  0.529  0.500  1.0
  B  B2  1  0.528  0.472  0.000  1.0
  Mo  Mo3  1  0.688  0.312  0.000  1.0
  Mo  Mo4  1  0.071  0.929  0.500  1.0
  Mo  Mo5  1  0.933  0.067  0.000  1.0
  C  C6  1  0.186  0.814  0.500  1.0
  C  C7  1  0.809  0.191  0.000  1.0
[/CIF]
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