Ba2ScO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Sc(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form corner-sharing ScO5F octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms to form distorted OBa4Sc2 octahedra that share corners with two equivalent O(1)Ba4Sc2 octahedra, corners with six equivalent O(2)Ba5Sc octahedra, corners with six equivalent F(1)Ba5Sc octahedra, edges with two equivalent O(1)Ba4Sc2 octahedra, faces with two equivalent O(2)Ba5Sc octahedra, faces with two equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the second O site, O(2) is bonded to one Ba(1), four equivalent Ba(2), and one Sc(1) atom to form distorted OBa5Sc octahedra that share  a cornercorner with one F(1)Ba5Sc octahedra, corners with four equivalent O(2)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. F(1) is bonded to one Ba(2), four equivalent Ba(1), and one Sc(1) atom to form distorted FBa5Sc octahedra that share  a cornercorner with one O(2)Ba5Sc octahedra, corners with four equivalent F(1)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°.
Ba2ScO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. The Ba(1)-O(2) bond length is 2.74 Å. All Ba(1)-O(1) bond lengths are 2.74 Å. All Ba(1)-F(1) bond lengths are 2.97 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. All Ba(2)-O(1) bond lengths are 2.86 Å. All Ba(2)-O(2) bond lengths are 2.96 Å. The Ba(2)-F(1) bond length is 2.68 Å. Sc(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form corner-sharing ScO5F octahedra. The corner-sharing octahedral tilt angles are 14°. The Sc(1)-O(2) bond length is 2.03 Å. All Sc(1)-O(1) bond lengths are 2.10 Å. The Sc(1)-F(1) bond length is 2.41 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms to form distorted OBa4Sc2 octahedra that share corners with two equivalent O(1)Ba4Sc2 octahedra, corners with six equivalent O(2)Ba5Sc octahedra, corners with six equivalent F(1)Ba5Sc octahedra, edges with two equivalent O(1)Ba4Sc2 octahedra, faces with two equivalent O(2)Ba5Sc octahedra, faces with two equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. In the second O site, O(2) is bonded to one Ba(1), four equivalent Ba(2), and one Sc(1) atom to form distorted OBa5Sc octahedra that share  a cornercorner with one F(1)Ba5Sc octahedra, corners with four equivalent O(2)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. F(1) is bonded to one Ba(2), four equivalent Ba(1), and one Sc(1) atom to form distorted FBa5Sc octahedra that share  a cornercorner with one O(2)Ba5Sc octahedra, corners with four equivalent F(1)Ba5Sc octahedra, corners with twelve equivalent O(1)Ba4Sc2 octahedra, edges with four equivalent O(2)Ba5Sc octahedra, edges with four equivalent F(1)Ba5Sc octahedra, and faces with four equivalent O(1)Ba4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°.