BaCaNdBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. 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(5) atoms to form NdO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NdO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 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 28-38°. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 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 25-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Bi(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Nd(1), and one Bi(1) atom to form distorted corner-sharing OBaCaNdBi trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ca(1), one Nd(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Bi(1) atom.
BaCaNdBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.93 Å. The Ba(1)-O(3) bond length is 2.88 Å. The Ba(1)-O(5) bond length is 2.72 Å. The Ba(1)-O(6) bond length is 2.88 Å. There is one shorter (2.66 Å) and one longer (3.03 Å) Ba(1)-O(1) bond length. There is one shorter (2.68 Å) and one longer (2.97 Å) Ba(1)-O(4) bond length. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Ca(1)-O(1) bond length is 2.95 Å. The Ca(1)-O(2) bond length is 2.44 Å. The Ca(1)-O(3) bond length is 2.46 Å. The Ca(1)-O(4) bond length is 2.98 Å. The Ca(1)-O(5) bond length is 2.46 Å. The Ca(1)-O(6) bond length is 2.39 Å. 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(5) atoms to form NdO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. Both Nd(1)-O(1) bond lengths are 2.33 Å. Both Nd(1)-O(3) bond lengths are 2.39 Å. Both Nd(1)-O(5) bond lengths are 2.36 Å. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NdO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. Both Nd(2)-O(2) bond lengths are 2.38 Å. Both Nd(2)-O(4) bond lengths are 2.31 Å. Both Nd(2)-O(6) bond lengths are 2.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 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 28-38°. Both Bi(1)-O(1) bond lengths are 2.13 Å. Both Bi(1)-O(3) bond lengths are 2.17 Å. Both Bi(1)-O(6) bond lengths are 2.19 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 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 25-38°. Both Bi(2)-O(2) bond lengths are 2.18 Å. Both Bi(2)-O(4) bond lengths are 2.13 Å. Both Bi(2)-O(5) bond lengths are 2.16 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Bi(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Nd(1), and one Bi(1) atom to form distorted corner-sharing OBaCaNdBi trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ca(1), one Nd(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Bi(1) atom.