BaCaSmNbO6 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 Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SmO6 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 25-33°. In the second Sm site, Sm(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SmO6 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 23-34°. 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 Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. 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 Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. 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 Sm(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 Sm(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 Sm(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 Sm(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 Sm(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 Sm(2), and one Nb(1) atom.
BaCaSmNbO6 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 2.84 Å. The Ba(1)-O(5) bond length is 2.67 Å. The Ba(1)-O(6) bond length is 2.90 Å. There is one shorter (2.63 Å) and one longer (2.97 Å) Ba(1)-O(1) bond length. There is one shorter (2.66 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 2.89 Å. The Ca(1)-O(3) bond length is 2.48 Å. The Ca(1)-O(4) bond length is 2.90 Å. The Ca(1)-O(5) bond length is 2.45 Å. The Ca(1)-O(6) bond length is 2.41 Å. There is one shorter (2.48 Å) and one longer (2.98 Å) Ca(1)-O(2) bond length. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SmO6 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 25-33°. Both Sm(1)-O(1) bond lengths are 2.31 Å. Both Sm(1)-O(3) bond lengths are 2.36 Å. Both Sm(1)-O(5) bond lengths are 2.33 Å. In the second Sm site, Sm(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SmO6 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 23-34°. Both Sm(2)-O(2) bond lengths are 2.35 Å. Both Sm(2)-O(4) bond lengths are 2.30 Å. Both Sm(2)-O(6) bond lengths are 2.36 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 Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. Both Nb(1)-O(1) bond lengths are 2.01 Å. Both Nb(1)-O(3) bond lengths are 2.05 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 Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. Both Nb(2)-O(2) bond lengths are 2.07 Å. Both Nb(2)-O(4) bond lengths are 2.01 Å. Both Nb(2)-O(5) bond lengths are 2.04 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 Sm(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 Sm(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 Sm(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 Sm(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 Sm(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 Sm(2), and one Nb(1) atom.