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DOE OSTI2020

Materials Data on PrSBr by Materials Project

PrSBr crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent Br1- atoms. There are a spread of Pr–S bond distances ranging from 2.83–2.85 Å. There are a spread of Pr–Br bond distances ranging from 3.05–3.34 Å. S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PrSBr by Materials Project

PrSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded to four equivalent S2- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing PrS4Br3 pentagonal bipyramids. All Pr–S bond lengths are 2.85 Å. There are a spread of Pr–Br bond distances ranging from 3.08–3.21 Å. S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗