BaCaNdSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NdO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NdO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Nd(2)O6 octahedra and corners with four equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra and corners with four equivalent Nd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Nd(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), and one Sb(2) atom.
BaCaNdSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.83 Å. The Ba(1)-O(4) bond length is 2.91 Å. There is one shorter (2.69 Å) and one longer (2.91 Å) Ba(1)-O(2) bond length. There is one shorter (2.66 Å) and one longer (2.98 Å) Ba(1)-O(3) bond length. There is one shorter (2.94 Å) and one longer (3.25 Å) Ba(1)-O(5) bond length. There is one shorter (2.72 Å) and one longer (3.35 Å) Ba(1)-O(6) bond length. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Ca(1)-O(1) bond length is 2.49 Å. The Ca(1)-O(2) bond length is 2.94 Å. The Ca(1)-O(3) bond length is 2.90 Å. The Ca(1)-O(5) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.46 Å. There is one shorter (2.47 Å) and one longer (2.99 Å) Ca(1)-O(4) bond length. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NdO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. Both Nd(1)-O(1) bond lengths are 2.38 Å. Both Nd(1)-O(3) bond lengths are 2.33 Å. Both Nd(1)-O(6) bond lengths are 2.35 Å. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NdO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. Both Nd(2)-O(2) bond lengths are 2.31 Å. Both Nd(2)-O(4) bond lengths are 2.38 Å. Both Nd(2)-O(5) bond lengths are 2.39 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Nd(2)O6 octahedra and corners with four equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. Both Sb(1)-O(1) bond lengths are 2.04 Å. Both Sb(1)-O(3) bond lengths are 2.00 Å. Both Sb(1)-O(5) bond lengths are 2.05 Å. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra and corners with four equivalent Nd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. Both Sb(2)-O(2) bond lengths are 2.00 Å. Both Sb(2)-O(4) bond lengths are 2.05 Å. Both Sb(2)-O(6) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Nd(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), and one Sb(2) atom.