Results for “Ho-O-S-Si” | Engineering Papers

DOE OSTI2020

Materials Data on Ho2SiSO4 by Materials Project

Ho2SiSO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. Both Ho–S bond lengths are 2.84 Å. There are a spread of Ho–O bond distances ranging from 2.29–2.48 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Ho–S bond lengths. There are a spread of Ho–O bond distances ranging from 2.40–2.51 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho4Si2S3O7 by Materials Project

Ho4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.85 Å) and two longer (2.87 Å) Ho–S bond lengths. There are a spread of Ho–O bond distances ranging from 2.36–2.52 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.76 Å) and one longer (2.79 Å) Ho–S bond lengths. There are one shorter (2.28 Å) and two longer (2.43 Å) Ho–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SHo4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to four equivalent Ho3+ and two equivalent O2- atoms to form distorted SHo4O2 octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OHo3SiS tetrahedra. Both S–O bond lengths are 3.07 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Ho3+ and twelve O2- atoms. There are eight shorter (3.16 Å) and four longer (3.19 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+, one Si4+, and one S2- atom to form distorted OHo3SiS tetrahedra that share a cornercorner with one SHo4O2 octahedra, a cornercorner with one OHo3SiS tetrahedra, and edges with two equivalent OHo3SiS tetrahedra. The corner-sharing octahedral tilt angles are 81°. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗