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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2020

Materials Data on YPS4 by Materials Project

YPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to eight S2- atoms to form distorted YS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.91 Å) and four longer (2.92 Å) Y–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YS8 hexagonal bipyramids. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Y3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YPS by Materials Project

YPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.77–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.91 Å) and two longer (3.10 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.76–2.85 Å. P1- is bonded in a distorted hexagonal planar geometry to four Y3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted corner and edge-sharing SY5 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y2PS by Materials Project

Y2PS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing YP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–P bond lengths are 2.78 Å. All Y–S bond lengths are 2.84 Å. P is bonded to six equivalent Y atoms to form PY6 octahedra that share corners with six equivalent SY6 octahedra, edges with six equivalent PY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. S is bonded to six equivalent Y atoms to form SY6 octahedra that share corners with six equivalent PY6 octahedra, edges with six equivalent PY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗