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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2SeS by Materials Project

Sr2SeS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing SrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.13 Å. All Sr–S bond lengths are 3.06 Å. Se2- is bonded to six equivalent Sr2+ atoms to form SeSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with six equivalent SeSr6 octahedra, and edges with six equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°. S2- is bonded to six equivalent Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SeSr6 octahedra, edges with six equivalent SeSr6 octahedra, and edges with six equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Se3S by Materials Project

Sr4Se3S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SrSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. In the second Sr2+ site, Sr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing SrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. All Sr–S bond lengths are 3.07 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sr2+ atoms to form SeSr6 octahedra that share corners with three equivalent SeSr6 octahedra, corners with three equivalent SSr6 octahedra, edges with three equivalent SSr6 octahedra, and edges with nine SeSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing SeSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six equivalent Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SeSr6 octahedra, edges with six equivalent SeSr6 octahedra, and edges with six equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4SeS3 by Materials Project

Sr4SeS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to one Se2- and five S2- atoms to form a mixture of edge and corner-sharing SrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sr–Se bond length is 3.11 Å. There are a spread of Sr–S bond distances ranging from 3.03–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent Se2- and four S2- atoms to form a mixture of edge and corner-sharing SrSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Sr–Se bond lengths are 3.11 Å. There are a spread of Sr–S bond distances ranging from 3.03–3.07 Å. Se2- is bonded to six Sr2+ atoms to form SeSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with two equivalent SeSr6 octahedra, and edges with ten SSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with three equivalent SeSr6 octahedra, corners with three equivalent SSr6 octahedra, edges with three equivalent SeSr6 octahedra, and edges with nine SSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second S2- site, S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent SeSr6 octahedra, and edges with eight SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗