NaBaSr3(SbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic C222_1 space group. Na(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NaO6 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 13-21°. Ba(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), two equivalent O(5), four equivalent O(3), and four equivalent O(6) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), two equivalent O(5), four equivalent O(4), and four equivalent O(7) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, and corners with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. In the second Sb site, Sb(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and two equivalent Sb(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ba(1), two equivalent Sr(2), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), two equivalent Sr(1), two equivalent Sr(2), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Ba(1), one Sr(1), one Sr(2), and one Sb(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sr(2), one Sb(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Sb(1), and one Sb(2) atom.
NaBaSr3(SbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic C222_1 space group. Na(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NaO6 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 13-21°. Both Na(1)-O(3) bond lengths are 2.29 Å. Both Na(1)-O(4) bond lengths are 2.24 Å. Both Na(1)-O(5) bond lengths are 2.27 Å. Ba(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), two equivalent O(5), four equivalent O(3), and four equivalent O(6) atoms. The Ba(1)-O(1) bond length is 3.37 Å. The Ba(1)-O(2) bond length is 2.67 Å. Both Ba(1)-O(5) bond lengths are 2.97 Å. There are two shorter (2.84 Å) and two longer (3.18 Å) Ba(1)-O(3) bond lengths. There are two shorter (2.77 Å) and two longer (3.16 Å) Ba(1)-O(6) bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(1), one O(2), two equivalent O(5), four equivalent O(4), and four equivalent O(7) atoms. The Sr(1)-O(1) bond length is 2.58 Å. The Sr(1)-O(2) bond length is 3.19 Å. Both Sr(1)-O(5) bond lengths are 2.92 Å. There are two shorter (2.71 Å) and two longer (3.17 Å) Sr(1)-O(4) bond lengths. There are two shorter (2.61 Å) and two longer (3.17 Å) Sr(1)-O(7) bond lengths. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. The Sr(2)-O(1) bond length is 2.97 Å. The Sr(2)-O(2) bond length is 2.89 Å. The Sr(2)-O(5) bond length is 2.57 Å. There is one shorter (2.69 Å) and one longer (3.03 Å) Sr(2)-O(3) bond length. There is one shorter (2.68 Å) and one longer (3.15 Å) Sr(2)-O(4) bond length. There is one shorter (2.75 Å) and one longer (3.02 Å) Sr(2)-O(6) bond length. There is one shorter (2.75 Å) and one longer (3.18 Å) Sr(2)-O(7) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, and corners with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. The Sb(1)-O(1) bond length is 2.09 Å. The Sb(1)-O(2) bond length is 2.09 Å. The Sb(1)-O(3) bond length is 1.91 Å. The Sb(1)-O(4) bond length is 1.91 Å. The Sb(1)-O(6) bond length is 2.11 Å. The Sb(1)-O(7) bond length is 2.08 Å. In the second Sb site, Sb(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. Both Sb(2)-O(5) bond lengths are 1.91 Å. Both Sb(2)-O(6) bond lengths are 2.12 Å. Both Sb(2)-O(7) bond lengths are 2.07 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and two equivalent Sb(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Ba(1), two equivalent Sr(2), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), two equivalent Sr(1), two equivalent Sr(2), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(1), one Ba(1), one Sr(1), one Sr(2), and one Sb(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sr(2), one Sb(1), and one Sb(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Sb(1), and one Sb(2) atom.