HoSeF crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form HoSe6 octahedra that share corners with four equivalent Ho(3)Se2F6 hexagonal bipyramids, corners with two equivalent Ho(2)Se4F3 pentagonal bipyramids, edges with four equivalent Ho(1)Se6 octahedra, and edges with two equivalent Ho(2)Se4F3 pentagonal bipyramids. In the second Ho site, Ho(2) is bonded to two equivalent Se(1), two equivalent Se(3), one F(2), and two equivalent F(1) atoms to form distorted HoSe4F3 pentagonal bipyramids that share corners with two equivalent Ho(3)Se2F6 hexagonal bipyramids, corners with two equivalent Ho(1)Se6 octahedra, corners with two equivalent Ho(2)Se4F3 pentagonal bipyramids, edges with two equivalent Ho(3)Se2F6 hexagonal bipyramids, edges with two equivalent Ho(1)Se6 octahedra, and edges with two equivalent Ho(2)Se4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the third Ho site, Ho(3) is bonded to one Se(1), one Se(2), one F(1), two equivalent F(2), and three equivalent F(3) atoms to form HoSe2F6 hexagonal bipyramids that share corners with four equivalent Ho(1)Se6 octahedra, corners with two equivalent Ho(2)Se4F3 pentagonal bipyramids, edges with four equivalent Ho(3)Se2F6 hexagonal bipyramids, and edges with two equivalent Ho(2)Se4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 54-62°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ho(1), one Ho(3), and two equivalent Ho(2) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Ho(3) and three equivalent Ho(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Ho(1) and two equivalent Ho(2) atoms to form distorted corner-sharing SeHo4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(3) is bonded in a trigonal planar geometry to three equivalent Ho(3) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to one Ho(3) and two equivalent Ho(2) atoms. In the third F site, F(2) is bonded in a trigonal planar geometry to one Ho(2) and two equivalent Ho(3) atoms.
HoSeF crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form HoSe6 octahedra that share corners with four equivalent Ho(3)Se2F6 hexagonal bipyramids, corners with two equivalent Ho(2)Se4F3 pentagonal bipyramids, edges with four equivalent Ho(1)Se6 octahedra, and edges with two equivalent Ho(2)Se4F3 pentagonal bipyramids. The Ho(1)-Se(1) bond length is 2.83 Å. Both Ho(1)-Se(3) bond lengths are 2.85 Å. There are two shorter (2.85 Å) and one longer (2.89 Å) Ho(1)-Se(2) bond length. In the second Ho site, Ho(2) is bonded to two equivalent Se(1), two equivalent Se(3), one F(2), and two equivalent F(1) atoms to form distorted HoSe4F3 pentagonal bipyramids that share corners with two equivalent Ho(3)Se2F6 hexagonal bipyramids, corners with two equivalent Ho(1)Se6 octahedra, corners with two equivalent Ho(2)Se4F3 pentagonal bipyramids, edges with two equivalent Ho(3)Se2F6 hexagonal bipyramids, edges with two equivalent Ho(1)Se6 octahedra, and edges with two equivalent Ho(2)Se4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. Both Ho(2)-Se(1) bond lengths are 2.95 Å. There is one shorter (2.85 Å) and one longer (2.86 Å) Ho(2)-Se(3) bond length. The Ho(2)-F(2) bond length is 2.25 Å. Both Ho(2)-F(1) bond lengths are 2.27 Å. In the third Ho site, Ho(3) is bonded to one Se(1), one Se(2), one F(1), two equivalent F(2), and three equivalent F(3) atoms to form HoSe2F6 hexagonal bipyramids that share corners with four equivalent Ho(1)Se6 octahedra, corners with two equivalent Ho(2)Se4F3 pentagonal bipyramids, edges with four equivalent Ho(3)Se2F6 hexagonal bipyramids, and edges with two equivalent Ho(2)Se4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 54-62°. The Ho(3)-Se(1) bond length is 2.83 Å. The Ho(3)-Se(2) bond length is 2.87 Å. The Ho(3)-F(1) bond length is 2.47 Å. Both Ho(3)-F(2) bond lengths are 2.37 Å. There is one shorter (2.29 Å) and two longer (2.35 Å) Ho(3)-F(3) bond lengths. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ho(1), one Ho(3), and two equivalent Ho(2) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Ho(3) and three equivalent Ho(1) atoms. In the third Se site, Se(3) is bonded to two equivalent Ho(1) and two equivalent Ho(2) atoms to form distorted corner-sharing SeHo4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(3) is bonded in a trigonal planar geometry to three equivalent Ho(3) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to one Ho(3) and two equivalent Ho(2) atoms. In the third F site, F(2) is bonded in a trigonal planar geometry to one Ho(2) and two equivalent Ho(3) atoms.