BaCaNdNbO6 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(3), one O(4), one O(5), one O(6), and two equivalent O(2) 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(5) atoms to form NdO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. 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 Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 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 27-35°. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 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 24-36°. 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 Nb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Nd(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(1), and one Nb(1) atom. 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 Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Nb(1) atom.
BaCaNdNbO6 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 2.88 Å. The Ba(1)-O(3) bond length is 2.83 Å. The Ba(1)-O(5) bond length is 2.67 Å. The Ba(1)-O(6) bond length is 2.89 Å. There is one shorter (2.62 Å) and one longer (2.98 Å) Ba(1)-O(1) bond length. There is one shorter (2.65 Å) and one longer (2.90 Å) Ba(1)-O(4) bond length. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Ca(1)-O(1) bond length is 2.90 Å. The Ca(1)-O(3) bond length is 2.46 Å. The Ca(1)-O(4) bond length is 2.91 Å. The Ca(1)-O(5) bond length is 2.43 Å. The Ca(1)-O(6) bond length is 2.39 Å. There is one shorter (2.46 Å) and one longer (3.00 Å) Ca(1)-O(2) 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(5) atoms to form NdO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. Both Nd(1)-O(1) bond lengths are 2.35 Å. Both Nd(1)-O(3) bond lengths are 2.40 Å. Both Nd(1)-O(5) bond lengths are 2.37 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 Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. Both Nd(2)-O(2) bond lengths are 2.39 Å. Both Nd(2)-O(4) bond lengths are 2.33 Å. Both Nd(2)-O(6) bond lengths are 2.40 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 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 27-35°. Both Nb(1)-O(1) bond lengths are 2.01 Å. Both Nb(1)-O(3) bond lengths are 2.04 Å. Both Nb(1)-O(6) bond lengths are 2.07 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NbO6 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 24-36°. Both Nb(2)-O(2) bond lengths are 2.06 Å. Both Nb(2)-O(4) bond lengths are 2.01 Å. Both Nb(2)-O(5) bond lengths are 2.03 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 Nb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Nd(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(1), and one Nb(1) atom. 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 Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Nd(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Nb(1) atom.