The material described by LaCa4O(BO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. La(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one La(1), and one B(1) atom to form distorted OCa2LaB tetrahedra that share corners with two equivalent O(4)Ca2La2 tetrahedra, corners with two equivalent O(5)Ca3B tetrahedra, and corners with three equivalent O(2)Ca2LaB tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent La(1) atoms to form OCa2La2 tetrahedra that share corners with two equivalent O(4)Ca2La2 tetrahedra, corners with four equivalent O(2)Ca2LaB tetrahedra, and corners with four equivalent O(5)Ca3B tetrahedra. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent Ca(2), and one B(2) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(4)Ca2La2 tetrahedra, corners with two equivalent O(2)Ca2LaB tetrahedra, and corners with three equivalent O(5)Ca3B tetrahedra. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent La(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4LaB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.094
_cell_length_b   9.094
_cell_length_c   3.656
_cell_angle_alpha   84.878
_cell_angle_beta   84.878
_cell_angle_gamma   126.330
_symmetry_Int_Tables_number   1
_cell_volume   238.758
_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  0.903  0.541  0.671  1.0
  Ca  Ca1  1  0.541  0.903  0.671  1.0
  Ca  Ca2  1  0.236  0.464  0.334  1.0
  Ca  Ca3  1  0.464  0.236  0.334  1.0
  La  La4  1  0.996  0.996  0.001  1.0
  B  B5  1  0.842  0.235  0.089  1.0
  B  B6  1  0.235  0.842  0.089  1.0
  B  B7  1  0.610  0.610  0.710  1.0
  O  O8  1  0.758  0.300  0.273  1.0
  O  O9  1  0.045  0.748  0.096  1.0
  O  O10  1  0.300  0.758  0.273  1.0
  O  O11  1  0.361  0.022  0.892  1.0
  O  O12  1  0.022  0.361  0.892  1.0
  O  O13  1  0.174  0.174  0.418  1.0
  O  O14  1  0.600  0.451  0.757  1.0
  O  O15  1  0.451  0.600  0.757  1.0
  O  O16  1  0.783  0.783  0.614  1.0
  O  O17  1  0.748  0.045  0.096  1.0
[/CIF]
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The material described by LaCa4O(BO3)3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. La(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), two equivalent Ca(1), and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one La(1), and one B(1) atom to form distorted OCa2LaB tetrahedra that share corners with two equivalent O(4)Ca2La2 tetrahedra, corners with two equivalent O(5)Ca3B tetrahedra, and corners with three equivalent O(2)Ca2LaB tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1), two equivalent Ca(2), and one B(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(2) and two equivalent La(1) atoms to form OCa2La2 tetrahedra that share corners with two equivalent O(4)Ca2La2 tetrahedra, corners with four equivalent O(2)Ca2LaB tetrahedra, and corners with four equivalent O(5)Ca3B tetrahedra. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent Ca(2), and one B(2) atom to form distorted OCa3B tetrahedra that share corners with two equivalent O(4)Ca2La2 tetrahedra, corners with two equivalent O(2)Ca2LaB tetrahedra, and corners with three equivalent O(5)Ca3B tetrahedra. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent La(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4LaB3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.094
_cell_length_b   9.094
_cell_length_c   3.656
_cell_angle_alpha   84.878
_cell_angle_beta   84.878
_cell_angle_gamma   126.330
_symmetry_Int_Tables_number   1
_cell_volume   238.758
_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  0.903  0.541  0.671  1.0
  Ca  Ca1  1  0.541  0.903  0.671  1.0
  Ca  Ca2  1  0.236  0.464  0.334  1.0
  Ca  Ca3  1  0.464  0.236  0.334  1.0
  La  La4  1  0.996  0.996  0.001  1.0
  B  B5  1  0.842  0.235  0.089  1.0
  B  B6  1  0.235  0.842  0.089  1.0
  B  B7  1  0.610  0.610  0.710  1.0
  O  O8  1  0.758  0.300  0.273  1.0
  O  O9  1  0.045  0.748  0.096  1.0
  O  O10  1  0.300  0.758  0.273  1.0
  O  O11  1  0.361  0.022  0.892  1.0
  O  O12  1  0.022  0.361  0.892  1.0
  O  O13  1  0.174  0.174  0.418  1.0
  O  O14  1  0.600  0.451  0.757  1.0
  O  O15  1  0.451  0.600  0.757  1.0
  O  O16  1  0.783  0.783  0.614  1.0
  O  O17  1  0.748  0.045  0.096  1.0
[/CIF]
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