Na6ScNb3(SiO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(21), one O(23), one O(3), and one O(9) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(12), one O(2), one O(22), one O(24), and one O(4) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(14), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(18), one O(23), one O(24), one O(3), and one O(4) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(14), one O(23), one O(4), one O(5), and one O(8) atom. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(2), one O(21), one O(6), and one O(9) atom. Sc(1) is bonded to one O(12), one O(14), one O(17), one O(24), one O(4), and one O(6) atom to form ScO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(15), one O(20), one O(21), one O(7), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(10), one O(16), one O(19), one O(2), one O(22), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. In the third Nb site, Nb(3) is bonded to one O(11), one O(13), one O(18), one O(23), one O(3), and one O(5) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(21), one O(22), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. In the second Si site, Si(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-41°. In the third Si site, Si(3) is bonded to one O(13), one O(17), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-40°. In the fourth Si site, Si(4) is bonded to one O(1), one O(10), one O(14), and one O(18) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. In the fifth Si site, Si(5) is bonded to one O(11), one O(15), one O(19), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-40°. In the sixth Si site, Si(6) is bonded to one O(12), one O(16), one O(20), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-39°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Nb(1), and one Si(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Nb(2), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Nb(3), and one Si(6) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Sc(1), and one Si(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Na(5), one Nb(3), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(6), one Sc(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Nb(2), and one Si(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(6), one Nb(1), and one Si(3) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(6), one Nb(2), and one Si(4) atom to form distorted corner-sharing ONa2NbSi trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Nb(3), and one Si(5) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(5), one Sc(1), and one Si(6) atom to form distorted corner-sharing ONa2ScSi trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Nb(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Na(5), one Sc(1), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Nb(1) and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one Na(6), one Nb(2), and one Si(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Sc(1), and one Si(3) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Na(4), one Nb(3), and one Si(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(3), one Nb(2), and one Si(5) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Nb(1), and one Si(6) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(6), one Nb(1), and one Si(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Nb(2), and one Si(1) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Nb(3), and one Si(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Sc(1), and one Si(2) atom.
Na6ScNb3(SiO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(21), one O(23), one O(3), and one O(9) atom. The Na(1)-O(1) bond length is 2.55 Å. The Na(1)-O(11) bond length is 2.47 Å. The Na(1)-O(21) bond length is 2.58 Å. The Na(1)-O(23) bond length is 2.50 Å. The Na(1)-O(3) bond length is 2.50 Å. The Na(1)-O(9) bond length is 2.49 Å. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(12), one O(2), one O(22), one O(24), and one O(4) atom. The Na(2)-O(10) bond length is 2.56 Å. The Na(2)-O(12) bond length is 2.41 Å. The Na(2)-O(2) bond length is 2.57 Å. The Na(2)-O(22) bond length is 2.58 Å. The Na(2)-O(24) bond length is 2.40 Å. The Na(2)-O(4) bond length is 2.46 Å. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(14), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. The Na(3)-O(1) bond length is 2.49 Å. The Na(3)-O(13) bond length is 2.83 Å. The Na(3)-O(14) bond length is 2.74 Å. The Na(3)-O(19) bond length is 2.61 Å. The Na(3)-O(2) bond length is 2.44 Å. The Na(3)-O(20) bond length is 2.84 Å. The Na(3)-O(21) bond length is 2.74 Å. The Na(3)-O(22) bond length is 2.76 Å. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(18), one O(23), one O(24), one O(3), and one O(4) atom. The Na(4)-O(16) bond length is 2.94 Å. The Na(4)-O(17) bond length is 2.43 Å. The Na(4)-O(18) bond length is 2.84 Å. The Na(4)-O(23) bond length is 2.80 Å. The Na(4)-O(24) bond length is 2.49 Å. The Na(4)-O(3) bond length is 2.44 Å. The Na(4)-O(4) bond length is 2.41 Å. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(14), one O(23), one O(4), one O(5), and one O(8) atom. The Na(5)-O(11) bond length is 2.70 Å. The Na(5)-O(12) bond length is 2.37 Å. The Na(5)-O(14) bond length is 2.37 Å. The Na(5)-O(23) bond length is 2.42 Å. The Na(5)-O(4) bond length is 2.65 Å. The Na(5)-O(5) bond length is 2.97 Å. The Na(5)-O(8) bond length is 2.83 Å. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(2), one O(21), one O(6), and one O(9) atom. The Na(6)-O(10) bond length is 2.47 Å. The Na(6)-O(16) bond length is 2.46 Å. The Na(6)-O(2) bond length is 2.89 Å. The Na(6)-O(21) bond length is 2.55 Å. The Na(6)-O(6) bond length is 2.50 Å. The Na(6)-O(9) bond length is 2.67 Å. Sc(1) is bonded to one O(12), one O(14), one O(17), one O(24), one O(4), and one O(6) atom to form ScO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The Sc(1)-O(12) bond length is 2.15 Å. The Sc(1)-O(14) bond length is 2.12 Å. The Sc(1)-O(17) bond length is 2.07 Å. The Sc(1)-O(24) bond length is 2.11 Å. The Sc(1)-O(4) bond length is 2.18 Å. The Sc(1)-O(6) bond length is 2.01 Å. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(15), one O(20), one O(21), one O(7), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The Nb(1)-O(1) bond length is 2.05 Å. The Nb(1)-O(15) bond length is 1.92 Å. The Nb(1)-O(20) bond length is 1.98 Å. The Nb(1)-O(21) bond length is 2.05 Å. The Nb(1)-O(7) bond length is 1.95 Å. The Nb(1)-O(9) bond length is 2.05 Å. In the second Nb site, Nb(2) is bonded to one O(10), one O(16), one O(19), one O(2), one O(22), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The Nb(2)-O(10) bond length is 2.05 Å. The Nb(2)-O(16) bond length is 2.03 Å. The Nb(2)-O(19) bond length is 1.99 Å. The Nb(2)-O(2) bond length is 2.07 Å. The Nb(2)-O(22) bond length is 2.01 Å. The Nb(2)-O(8) bond length is 1.94 Å. In the third Nb site, Nb(3) is bonded to one O(11), one O(13), one O(18), one O(23), one O(3), and one O(5) atom to form NbO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. The Nb(3)-O(11) bond length is 2.04 Å. The Nb(3)-O(13) bond length is 1.94 Å. The Nb(3)-O(18) bond length is 2.01 Å. The Nb(3)-O(23) bond length is 2.09 Å. The Nb(3)-O(3) bond length is 2.08 Å. The Nb(3)-O(5) bond length is 1.96 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(21), one O(22), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. The Si(1)-O(21) bond length is 1.65 Å. The Si(1)-O(22) bond length is 1.64 Å. The Si(1)-O(5) bond length is 1.66 Å. The Si(1)-O(6) bond length is 1.60 Å. In the second Si site, Si(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-41°. The Si(2)-O(23) bond length is 1.65 Å. The Si(2)-O(24) bond length is 1.60 Å. The Si(2)-O(7) bond length is 1.64 Å. The Si(2)-O(8) bond length is 1.67 Å. In the third Si site, Si(3) is bonded to one O(13), one O(17), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-40°. The Si(3)-O(13) bond length is 1.68 Å. The Si(3)-O(17) bond length is 1.60 Å. The Si(3)-O(2) bond length is 1.66 Å. The Si(3)-O(9) bond length is 1.64 Å. In the fourth Si site, Si(4) is bonded to one O(1), one O(10), one O(14), and one O(18) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. The Si(4)-O(1) bond length is 1.64 Å. The Si(4)-O(10) bond length is 1.64 Å. The Si(4)-O(14) bond length is 1.61 Å. The Si(4)-O(18) bond length is 1.67 Å. In the fifth Si site, Si(5) is bonded to one O(11), one O(15), one O(19), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-40°. The Si(5)-O(11) bond length is 1.64 Å. The Si(5)-O(15) bond length is 1.65 Å. The Si(5)-O(19) bond length is 1.66 Å. The Si(5)-O(4) bond length is 1.61 Å. In the sixth Si site, Si(6) is bonded to one O(12), one O(16), one O(20), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and  a cornercorner with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-39°. The Si(6)-O(12) bond length is 1.61 Å. The Si(6)-O(16) bond length is 1.67 Å. The Si(6)-O(20) bond length is 1.65 Å. The Si(6)-O(3) bond length is 1.64 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Nb(1), and one Si(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Nb(2), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Nb(3), and one Si(6) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Sc(1), and one Si(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Na(5), one Nb(3), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(6), one Sc(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Nb(2), and one Si(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(6), one Nb(1), and one Si(3) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(6), one Nb(2), and one Si(4) atom to form distorted corner-sharing ONa2NbSi trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Nb(3), and one Si(5) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(5), one Sc(1), and one Si(6) atom to form distorted corner-sharing ONa2ScSi trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Nb(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Na(5), one Sc(1), and one Si(4) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Nb(1) and one Si(5) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one Na(6), one Nb(2), and one Si(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Sc(1), and one Si(3) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Na(4), one Nb(3), and one Si(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(3), one Nb(2), and one Si(5) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Nb(1), and one Si(6) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(6), one Nb(1), and one Si(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Nb(2), and one Si(1) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Nb(3), and one Si(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Sc(1), and one Si(2) atom.