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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfSO by Materials Project

HfSO crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf4+ is bonded in a 3-coordinate geometry to four equivalent S2- and three equivalent O2- atoms. There are one shorter (2.57 Å) and three longer (2.72 Å) Hf–S bond lengths. All Hf–O bond lengths are 2.08 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Hf4+ and seven equivalent O2- atoms. There are a spread of S–O bond distances ranging from 2.95–3.20 Å. O2- is bonded in a trigonal planar geometry to three equivalent Hf4+ and seven equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSO by Materials Project

HfSO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.74 Å) and four longer (2.77 Å) Hf–S bond lengths. All Hf–O bond lengths are 2.18 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Hf4+ atoms. O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSO6 by Materials Project

HfSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.16 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom.

36 MATERIALS SCIENCE↗