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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr2S3 by Materials Project

Pr2S3 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 to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 square pyramids. In the second S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 trigonal bipyramids. In the third 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↗
DOE OSTI2020

Materials Data on Pr2S3 by Materials Project

Pr2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.90–3.13 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.23 Å. In the third Pr3+ site, Pr3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 square pyramids.

36 MATERIALS SCIENCE↗