The crystal structure described by CaEr4Zr4O14 crystallizes in the monoclinic Pm space group. Ca(1) is bonded to one O(10) and four equivalent O(9) atoms to form distorted edge-sharing CaO5 square pyramids. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), two equivalent O(2), and two equivalent O(9) atoms. In the second Er site, Er(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Er site, Er(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(3), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Er(1) and two equivalent Zr(1) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(2)Er3Zr tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, and  an edgeedge with one O(7)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Er(2), two equivalent Er(1), and one Zr(2) atom to form OEr3Zr tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(3)Er2Zr2 tetrahedra, and corners with four equivalent O(2)Er3Zr tetrahedra. In the third O site, O(3) is bonded to two equivalent Er(2) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with four equivalent O(2)Er3Zr tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, and  an edgeedge with one O(7)Zr4 tetrahedra. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Zr(2) atoms. In the fifth O site, O(5) is bonded to one Er(3), one Zr(1), and two equivalent Zr(3) atoms to form distorted OErZr3 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, edges with two equivalent O(8)Er2Zr2 tetrahedra, and edges with two equivalent O(7)Zr4 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Er(2), one Zr(2), and two equivalent Zr(3) atoms. In the seventh O site, O(7) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra,  an edgeedge with one O(1)Er2Zr2 tetrahedra,  an edgeedge with one O(3)Er2Zr2 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Er(3) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one Er(3), two equivalent Er(1), and one Zr(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Er(1), and two equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaEr4Zr4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.570
_cell_length_b   15.224
_cell_length_c   13.077
_cell_angle_alpha   30.802
_cell_angle_beta   56.715
_cell_angle_gamma   61.876
_symmetry_Int_Tables_number   1
_cell_volume   304.250
_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  0.198  0.500  0.648  1.0
  Er  Er1  1  0.950  0.208  0.069  1.0
  Er  Er2  1  0.976  0.000  0.512  1.0
  Er  Er3  1  0.950  0.792  0.485  1.0
  Er  Er4  1  0.113  0.500  0.442  1.0
  Zr  Zr5  1  0.020  0.000  0.989  1.0
  Zr  Zr6  1  0.031  0.500  0.986  1.0
  Zr  Zr7  1  0.010  0.227  0.517  1.0
  Zr  Zr8  1  0.010  0.773  0.972  1.0
  O  O9  1  0.268  0.000  0.115  1.0
  O  O10  1  0.204  0.242  0.157  1.0
  O  O11  1  0.237  0.000  0.632  1.0
  O  O12  1  0.337  0.500  0.082  1.0
  O  O13  1  0.230  0.229  0.655  1.0
  O  O14  1  0.230  0.771  0.114  1.0
  O  O15  1  0.704  0.258  0.390  1.0
  O  O16  1  0.771  0.000  0.864  1.0
  O  O17  1  0.824  0.500  0.337  1.0
  O  O18  1  0.741  0.312  0.816  1.0
  O  O19  1  0.741  0.688  0.439  1.0
  O  O20  1  0.204  0.758  0.641  1.0
  O  O21  1  0.819  0.500  0.841  1.0
  O  O22  1  0.704  0.742  0.907  1.0
[/CIF]
.
The crystal structure described by CaEr4Zr4O14 crystallizes in the monoclinic Pm space group. Ca(1) is bonded to one O(10) and four equivalent O(9) atoms to form distorted edge-sharing CaO5 square pyramids. There are three inequivalent Er sites. In the first Er site, Er(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), two equivalent O(2), and two equivalent O(9) atoms. In the second Er site, Er(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Er site, Er(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(8), and two equivalent O(9) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(3), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Er(1) and two equivalent Zr(1) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, corners with four equivalent O(2)Er3Zr tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, and  an edgeedge with one O(7)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Er(2), two equivalent Er(1), and one Zr(2) atom to form OEr3Zr tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(3)Er2Zr2 tetrahedra, and corners with four equivalent O(2)Er3Zr tetrahedra. In the third O site, O(3) is bonded to two equivalent Er(2) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with four equivalent O(2)Er3Zr tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, and  an edgeedge with one O(7)Zr4 tetrahedra. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Zr(2) atoms. In the fifth O site, O(5) is bonded to one Er(3), one Zr(1), and two equivalent Zr(3) atoms to form distorted OErZr3 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with four equivalent O(5)ErZr3 tetrahedra, edges with two equivalent O(8)Er2Zr2 tetrahedra, and edges with two equivalent O(7)Zr4 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Er(2), one Zr(2), and two equivalent Zr(3) atoms. In the seventh O site, O(7) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share corners with two equivalent O(1)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra,  an edgeedge with one O(1)Er2Zr2 tetrahedra,  an edgeedge with one O(3)Er2Zr2 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Er(3) and two equivalent Zr(3) atoms to form OEr2Zr2 tetrahedra that share corners with two equivalent O(3)Er2Zr2 tetrahedra, corners with two equivalent O(8)Er2Zr2 tetrahedra, corners with two equivalent O(7)Zr4 tetrahedra, and edges with four equivalent O(5)ErZr3 tetrahedra. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one Er(3), two equivalent Er(1), and one Zr(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Er(1), and two equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaEr4Zr4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.570
_cell_length_b   15.224
_cell_length_c   13.077
_cell_angle_alpha   30.802
_cell_angle_beta   56.715
_cell_angle_gamma   61.876
_symmetry_Int_Tables_number   1
_cell_volume   304.250
_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  0.198  0.500  0.648  1.0
  Er  Er1  1  0.950  0.208  0.069  1.0
  Er  Er2  1  0.976  0.000  0.512  1.0
  Er  Er3  1  0.950  0.792  0.485  1.0
  Er  Er4  1  0.113  0.500  0.442  1.0
  Zr  Zr5  1  0.020  0.000  0.989  1.0
  Zr  Zr6  1  0.031  0.500  0.986  1.0
  Zr  Zr7  1  0.010  0.227  0.517  1.0
  Zr  Zr8  1  0.010  0.773  0.972  1.0
  O  O9  1  0.268  0.000  0.115  1.0
  O  O10  1  0.204  0.242  0.157  1.0
  O  O11  1  0.237  0.000  0.632  1.0
  O  O12  1  0.337  0.500  0.082  1.0
  O  O13  1  0.230  0.229  0.655  1.0
  O  O14  1  0.230  0.771  0.114  1.0
  O  O15  1  0.704  0.258  0.390  1.0
  O  O16  1  0.771  0.000  0.864  1.0
  O  O17  1  0.824  0.500  0.337  1.0
  O  O18  1  0.741  0.312  0.816  1.0
  O  O19  1  0.741  0.688  0.439  1.0
  O  O20  1  0.204  0.758  0.641  1.0
  O  O21  1  0.819  0.500  0.841  1.0
  O  O22  1  0.704  0.742  0.907  1.0
[/CIF]
.