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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErPS4 by Materials Project

ErPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.81 Å) and four longer (2.99 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Er–S bond lengths are 2.89 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. 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 Er3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPS by Materials Project

ErPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Er–P bond lengths are 3.07 Å. There are a spread of Er–S bond distances ranging from 2.75–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Er–P bond lengths. There are a spread of Er–S bond distances ranging from 2.71–2.82 Å. P1- is bonded in a 6-coordinate geometry to four Er3+ 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 Er3+ atoms. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗