NaScTiO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second Sc site, Sc(2) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(8) atoms to form ScO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Sc(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Sc(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Sc(1), and one Ti(2) atom. In the third O site, O(3) is bonded to two equivalent Na(2), one Sc(2), and two equivalent Ti(2) atoms to form ONa2ScTi2 square pyramids that share corners with two equivalent O(8)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(5)Na2ScTi2 trigonal bipyramids, corners with two equivalent O(7)Na2ScTi2 trigonal bipyramids, edges with two equivalent O(3)Na2ScTi2 square pyramids,  an edgeedge with one O(5)Na2ScTi2 trigonal bipyramid,  an edgeedge with one O(7)Na2ScTi2 trigonal bipyramid, edges with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(8)Na2Sc2Ti trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Sc(2), and one Ti(2) atom to form distorted ONa2Sc2Ti trigonal bipyramids that share corners with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(8)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(7)Na2ScTi2 trigonal bipyramids, edges with two equivalent O(3)Na2ScTi2 square pyramids,  an edgeedge with one O(6)Na2Sc2Ti trigonal bipyramid,  an edgeedge with one O(8)Na2Sc2Ti trigonal bipyramid, edges with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(7)Na2ScTi2 trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Na(2), one Sc(1), and two equivalent Ti(1) atoms to form distorted ONa2ScTi2 trigonal bipyramids that share corners with two equivalent O(3)Na2ScTi2 square pyramids,  a cornercorner with one O(7)Na2ScTi2 trigonal bipyramid, corners with two equivalent O(8)Na2Sc2Ti trigonal bipyramids,  an edgeedge with one O(3)Na2ScTi2 square pyramid, edges with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, edges with two equivalent O(8)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(5)Na2ScTi2 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Na(1), two equivalent Sc(1), and one Ti(1) atom to form distorted ONa2Sc2Ti trigonal bipyramids that share  a cornercorner with one O(8)Na2Sc2Ti trigonal bipyramid, corners with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(7)Na2ScTi2 trigonal bipyramids,  an edgeedge with one O(4)Na2Sc2Ti trigonal bipyramid, edges with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, edges with two equivalent O(5)Na2ScTi2 trigonal bipyramids, and edges with two equivalent O(7)Na2ScTi2 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Na(1), one Sc(1), and two equivalent Ti(2) atoms to form distorted ONa2ScTi2 trigonal bipyramids that share corners with two equivalent O(3)Na2ScTi2 square pyramids,  a cornercorner with one O(5)Na2ScTi2 trigonal bipyramid, corners with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, corners with four equivalent O(7)Na2ScTi2 trigonal bipyramids,  an edgeedge with one O(3)Na2ScTi2 square pyramid, edges with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(6)Na2Sc2Ti trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Na(2), two equivalent Sc(2), and one Ti(1) atom to form distorted ONa2Sc2Ti trigonal bipyramids that share corners with two equivalent O(3)Na2ScTi2 square pyramids,  a cornercorner with one O(6)Na2Sc2Ti trigonal bipyramid, corners with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(5)Na2ScTi2 trigonal bipyramids, corners with four equivalent O(8)Na2Sc2Ti trigonal bipyramids, edges with two equivalent O(3)Na2ScTi2 square pyramids,  an edgeedge with one O(4)Na2Sc2Ti trigonal bipyramid, and edges with two equivalent O(5)Na2ScTi2 trigonal bipyramids.
NaScTiO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. Both Na(1)-O(2) bond lengths are 2.66 Å. Both Na(1)-O(4) bond lengths are 2.46 Å. Both Na(1)-O(6) bond lengths are 2.48 Å. There is one shorter (2.64 Å) and one longer (2.65 Å) Na(1)-O(7) bond length. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. Both Na(2)-O(1) bond lengths are 2.72 Å. Both Na(2)-O(3) bond lengths are 2.46 Å. Both Na(2)-O(5) bond lengths are 2.45 Å. There is one shorter (2.56 Å) and one longer (2.66 Å) Na(2)-O(8) bond length. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. The Sc(1)-O(5) bond length is 2.10 Å. The Sc(1)-O(7) bond length is 2.17 Å. Both Sc(1)-O(2) bond lengths are 2.11 Å. Both Sc(1)-O(6) bond lengths are 2.13 Å. In the second Sc site, Sc(2) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(8) atoms to form ScO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Sc(2)-O(1) bond length is 2.16 Å. The Sc(2)-O(3) bond length is 2.16 Å. Both Sc(2)-O(4) bond lengths are 2.11 Å. Both Sc(2)-O(8) bond lengths are 2.08 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(6), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Sc(2)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. The Ti(1)-O(6) bond length is 1.94 Å. The Ti(1)-O(8) bond length is 1.97 Å. Both Ti(1)-O(1) bond lengths are 2.03 Å. Both Ti(1)-O(5) bond lengths are 2.02 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. The Ti(2)-O(2) bond length is 1.99 Å. The Ti(2)-O(4) bond length is 1.96 Å. Both Ti(2)-O(3) bond lengths are 2.03 Å. Both Ti(2)-O(7) bond lengths are 2.00 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Sc(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Sc(1), and one Ti(2) atom. In the third O site, O(3) is bonded to two equivalent Na(2), one Sc(2), and two equivalent Ti(2) atoms to form ONa2ScTi2 square pyramids that share corners with two equivalent O(8)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(5)Na2ScTi2 trigonal bipyramids, corners with two equivalent O(7)Na2ScTi2 trigonal bipyramids, edges with two equivalent O(3)Na2ScTi2 square pyramids,  an edgeedge with one O(5)Na2ScTi2 trigonal bipyramid,  an edgeedge with one O(7)Na2ScTi2 trigonal bipyramid, edges with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(8)Na2Sc2Ti trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Na(1), two equivalent Sc(2), and one Ti(2) atom to form distorted ONa2Sc2Ti trigonal bipyramids that share corners with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(8)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(7)Na2ScTi2 trigonal bipyramids, edges with two equivalent O(3)Na2ScTi2 square pyramids,  an edgeedge with one O(6)Na2Sc2Ti trigonal bipyramid,  an edgeedge with one O(8)Na2Sc2Ti trigonal bipyramid, edges with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(7)Na2ScTi2 trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Na(2), one Sc(1), and two equivalent Ti(1) atoms to form distorted ONa2ScTi2 trigonal bipyramids that share corners with two equivalent O(3)Na2ScTi2 square pyramids,  a cornercorner with one O(7)Na2ScTi2 trigonal bipyramid, corners with two equivalent O(8)Na2Sc2Ti trigonal bipyramids,  an edgeedge with one O(3)Na2ScTi2 square pyramid, edges with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, edges with two equivalent O(8)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(5)Na2ScTi2 trigonal bipyramids. In the sixth O site, O(6) is bonded to two equivalent Na(1), two equivalent Sc(1), and one Ti(1) atom to form distorted ONa2Sc2Ti trigonal bipyramids that share  a cornercorner with one O(8)Na2Sc2Ti trigonal bipyramid, corners with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(7)Na2ScTi2 trigonal bipyramids,  an edgeedge with one O(4)Na2Sc2Ti trigonal bipyramid, edges with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, edges with two equivalent O(5)Na2ScTi2 trigonal bipyramids, and edges with two equivalent O(7)Na2ScTi2 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Na(1), one Sc(1), and two equivalent Ti(2) atoms to form distorted ONa2ScTi2 trigonal bipyramids that share corners with two equivalent O(3)Na2ScTi2 square pyramids,  a cornercorner with one O(5)Na2ScTi2 trigonal bipyramid, corners with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(6)Na2Sc2Ti trigonal bipyramids, corners with four equivalent O(7)Na2ScTi2 trigonal bipyramids,  an edgeedge with one O(3)Na2ScTi2 square pyramid, edges with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, and edges with two equivalent O(6)Na2Sc2Ti trigonal bipyramids. In the eighth O site, O(8) is bonded to two equivalent Na(2), two equivalent Sc(2), and one Ti(1) atom to form distorted ONa2Sc2Ti trigonal bipyramids that share corners with two equivalent O(3)Na2ScTi2 square pyramids,  a cornercorner with one O(6)Na2Sc2Ti trigonal bipyramid, corners with two equivalent O(4)Na2Sc2Ti trigonal bipyramids, corners with two equivalent O(5)Na2ScTi2 trigonal bipyramids, corners with four equivalent O(8)Na2Sc2Ti trigonal bipyramids, edges with two equivalent O(3)Na2ScTi2 square pyramids,  an edgeedge with one O(4)Na2Sc2Ti trigonal bipyramid, and edges with two equivalent O(5)Na2ScTi2 trigonal bipyramids.