NaBa2Sr2(SbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4n2 space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ba(1) is bonded to one O(4), one O(5), two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Na(1)O6 octahedra, faces with two equivalent Sb(1)O6 octahedra, and faces with four equivalent Sb(2)O6 octahedra. Sr(1) is bonded to one O(4), one O(5), two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Na(1)O6 octahedra, faces with two equivalent Sb(1)O6 octahedra, and faces with four equivalent Sb(2)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Sb site, Sb(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are five inequivalent O sites. In the first O site, O(4) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Sb(2) atoms to form a mixture of distorted face and corner-sharing OBa2Sr2Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(5) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Sb(2) atoms to form a mixture of distorted face and corner-sharing OBa2Sr2Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(1) is bonded in a distorted linear geometry to one Na(1), two equivalent Ba(1), two equivalent Sr(1), and one Sb(1) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Na(1), two equivalent Ba(1), two equivalent Sr(1), and one Sb(2) atom. In the fifth O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sr(1), one Sb(1), and one Sb(2) atom to form a mixture of distorted face and corner-sharing OBa2Sr2Sb2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°.
NaBa2Sr2(SbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4n2 space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. Both Na(1)-O(1) bond lengths are 2.26 Å. All Na(1)-O(2) bond lengths are 2.25 Å. Ba(1) is bonded to one O(4), one O(5), two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Na(1)O6 octahedra, faces with two equivalent Sb(1)O6 octahedra, and faces with four equivalent Sb(2)O6 octahedra. The Ba(1)-O(4) bond length is 2.95 Å. The Ba(1)-O(5) bond length is 2.93 Å. Both Ba(1)-O(1) bond lengths are 2.95 Å. There are two shorter (2.89 Å) and two longer (3.02 Å) Ba(1)-O(2) bond lengths. There are two shorter (2.89 Å) and two longer (3.00 Å) Ba(1)-O(3) bond lengths. Sr(1) is bonded to one O(4), one O(5), two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Na(1)O6 octahedra, faces with two equivalent Sb(1)O6 octahedra, and faces with four equivalent Sb(2)O6 octahedra. The Sr(1)-O(4) bond length is 2.96 Å. The Sr(1)-O(5) bond length is 2.92 Å. Both Sr(1)-O(1) bond lengths are 2.95 Å. There are two shorter (2.87 Å) and two longer (3.03 Å) Sr(1)-O(2) bond lengths. There are two shorter (2.83 Å) and two longer (3.06 Å) Sr(1)-O(3) bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. Both Sb(1)-O(1) bond lengths are 1.91 Å. All Sb(1)-O(3) bond lengths are 2.08 Å. In the second Sb site, Sb(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. The Sb(2)-O(4) bond length is 2.08 Å. The Sb(2)-O(5) bond length is 2.09 Å. Both Sb(2)-O(2) bond lengths are 1.92 Å. Both Sb(2)-O(3) bond lengths are 2.08 Å. There are five inequivalent O sites. In the first O site, O(4) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Sb(2) atoms to form a mixture of distorted face and corner-sharing OBa2Sr2Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(5) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Sb(2) atoms to form a mixture of distorted face and corner-sharing OBa2Sr2Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(1) is bonded in a distorted linear geometry to one Na(1), two equivalent Ba(1), two equivalent Sr(1), and one Sb(1) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to one Na(1), two equivalent Ba(1), two equivalent Sr(1), and one Sb(2) atom. In the fifth O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sr(1), one Sb(1), and one Sb(2) atom to form a mixture of distorted face and corner-sharing OBa2Sr2Sb2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°.