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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrPS4 by Materials Project

PrPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.07 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded to eight S2- atoms to form distorted PrS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.03 Å) Pr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent PrS8 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 Pr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPS by Materials Project

PrPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.24 Å) and two longer (3.29 Å) Pr–P bond lengths. There are a spread of Pr–S bond distances ranging from 2.88–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.00 Å) and two longer (3.23 Å) Pr–P bond lengths. There are a spread of Pr–S bond distances ranging from 2.86–2.95 Å. P1- is bonded in a distorted hexagonal planar geometry to four Pr3+ 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 to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗