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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm6Ge3S14 by Materials Project

Sm6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.13 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.11 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. In the third Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.68 Å) and three longer (2.72 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(GeS4)3 by Materials Project

Sm4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are six shorter (2.86 Å) and three longer (3.37 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.83–3.04 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Ge4+ atom. In the second S2- site, S2- is bonded to three Sm3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSm3Ge tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗