NaBaScSi2O7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(4), four equivalent O(2), and four equivalent O(5) atoms. Sc(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and corners with three equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-38°. In the second Si site, Si(2) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-50°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ba(1), one Sc(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Sc(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Sc(1), and one Si(2) atom.
NaBaScSi2O7 crystallizes in the monoclinic P2_1/m space group. Na(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. The Na(1)-O(1) bond length is 2.55 Å. The Na(1)-O(3) bond length is 2.47 Å. Both Na(1)-O(2) bond lengths are 2.66 Å. Ba(1) is bonded in a 11-coordinate geometry to three equivalent O(4), four equivalent O(2), and four equivalent O(5) atoms. There are two shorter (2.86 Å) and one longer (2.94 Å) Ba(1)-O(4) bond length. There are two shorter (2.87 Å) and two longer (2.96 Å) Ba(1)-O(2) bond lengths. There are two shorter (2.91 Å) and two longer (3.13 Å) Ba(1)-O(5) bond lengths. Sc(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra and corners with three equivalent Si(2)O4 tetrahedra. The Sc(1)-O(3) bond length is 2.05 Å. The Sc(1)-O(4) bond length is 2.24 Å. Both Sc(1)-O(2) bond lengths are 2.17 Å. Both Sc(1)-O(5) bond lengths are 2.06 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-38°. The Si(1)-O(1) bond length is 1.68 Å. The Si(1)-O(3) bond length is 1.62 Å. Both Si(1)-O(2) bond lengths are 1.65 Å. In the second Si site, Si(2) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-50°. The Si(2)-O(1) bond length is 1.68 Å. The Si(2)-O(4) bond length is 1.64 Å. Both Si(2)-O(5) bond lengths are 1.63 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ba(1), one Sc(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Sc(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Sc(1), and one Si(2) atom.