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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RuSeS by Materials Project

RuSeS is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ru4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form RuSe3S3 octahedra that share corners with twelve equivalent RuSe3S3 octahedra, corners with three equivalent SeRu3S tetrahedra, and corners with three equivalent SRu3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ru–Se bond lengths are 2.48 Å. All Ru–S bond lengths are 2.39 Å. Se2- is bonded to three equivalent Ru4+ and one S2- atom to form distorted SeRu3S tetrahedra that share corners with three equivalent RuSe3S3 octahedra, corners with six equivalent SeRu3S tetrahedra, and corners with nine equivalent SRu3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.38 Å. S2- is bonded to three equivalent Ru4+ and one Se2- atom to form distorted SRu3Se tetrahedra that share corners with three equivalent RuSe3S3 octahedra, corners with six equivalent SRu3Se tetrahedra, and corners with nine equivalent SeRu3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru2SeS3 by Materials Project

Ru2SeS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to one Se2- and five S2- atoms to form RuSeS5 octahedra that share corners with twelve RuSeS5 octahedra, a cornercorner with one SeRu3S tetrahedra, and corners with five SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. The Ru–Se bond length is 2.45 Å. There are a spread of Ru–S bond distances ranging from 2.36–2.41 Å. In the second Ru4+ site, Ru4+ is bonded to two equivalent Se2- and four S2- atoms to form RuSe2S4 octahedra that share corners with twelve RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with four SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are one shorter (2.44 Å) and one longer (2.45 Å) Ru–Se bond lengths. There are a spread of Ru–S bond distances ranging from 2.35–2.40 Å. Se2- is bonded to three Ru4+ and one S2- atom to form distorted SeRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with thirteen SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. The Se–S bond length is 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ru4+ and one Se2- atom to form distorted SRu3Se tetrahedra that share corners with three RuSeS5 octahedra, corners with five equivalent SeRu3S tetrahedra, and corners with ten SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°. In the second S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°. The S–S bond length is 2.27 Å. In the third S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°.

36 MATERIALS SCIENCE↗