BaSrNdNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) 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 23-27°. 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 21-29°. 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 23-28°. 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 21-29°. 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 Sr(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 Sr(1), one Nd(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(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 Sr(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 Sr(1), one Nd(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nd(2), and one Nb(1) atom.
BaSrNdNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. The Ba(1)-O(2) bond length is 2.91 Å. The Ba(1)-O(3) bond length is 2.88 Å. The Ba(1)-O(5) bond length is 2.69 Å. There is one shorter (2.69 Å) and one longer (3.04 Å) Ba(1)-O(1) bond length. There is one shorter (2.71 Å) and one longer (2.96 Å) Ba(1)-O(4) bond length. There is one shorter (2.92 Å) and one longer (3.29 Å) Ba(1)-O(6) bond length. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Sr(1)-O(1) bond length is 2.90 Å. The Sr(1)-O(4) bond length is 2.94 Å. The Sr(1)-O(5) bond length is 2.61 Å. The Sr(1)-O(6) bond length is 2.56 Å. There is one shorter (2.59 Å) and one longer (3.04 Å) Sr(1)-O(2) bond length. There is one shorter (2.61 Å) and one longer (3.16 Å) Sr(1)-O(3) 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 23-27°. Both Nd(1)-O(1) bond lengths are 2.35 Å. Both Nd(1)-O(3) bond lengths are 2.37 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 Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. Both Nd(2)-O(2) bond lengths are 2.38 Å. Both Nd(2)-O(4) bond lengths are 2.34 Å. Both Nd(2)-O(6) bond lengths are 2.37 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 23-28°. Both Nb(1)-O(1) bond lengths are 2.03 Å. Both Nb(1)-O(3) bond lengths are 2.04 Å. Both Nb(1)-O(6) bond lengths are 2.05 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 21-29°. Both Nb(2)-O(2) bond lengths are 2.05 Å. Both Nb(2)-O(4) bond lengths are 2.02 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 Sr(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 Sr(1), one Nd(2), and one Nb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(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 Sr(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 Sr(1), one Nd(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Sr(1), one Nd(2), and one Nb(1) atom.