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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmPS4 by Materials Project

SmPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.89 Å) and four longer (3.03 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.94 Å) and four longer (2.97 Å) Sm–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SmS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmPS by Materials Project

SmPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.17 Å) and two longer (3.20 Å) Sm–P bond lengths. There are a spread of Sm–S bond distances ranging from 2.83–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.96 Å) and two longer (3.16 Å) Sm–P bond lengths. There are a spread of Sm–S bond distances ranging from 2.80–2.91 Å. P1- is bonded in a distorted hexagonal planar geometry to four Sm3+ and two equivalent P1- atoms. There are one shorter (2.25 Å) and one longer (2.29 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗