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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrSnIr by Materials Project

PrIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (3.08 Å) and four longer (3.10 Å) Pr–Ir bond lengths. There are two shorter (3.31 Å) and four longer (3.42 Å) Pr–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.87 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sn13Ir4 by Materials Project

Pr3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Pr–Ir bond lengths are 3.48 Å. All Pr–Sn bond lengths are 3.46 Å. Ir is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(Sn5Ir2)2 by Materials Project

Pr5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All Pr–Ir bond lengths are 3.51 Å. There are eight shorter (3.30 Å) and four longer (3.57 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing PrSn8Ir4 cuboctahedra. All Pr–Ir bond lengths are 3.35 Å. There are a spread of Pr–Sn bond distances ranging from 3.18–3.37 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All Pr–Ir bond lengths are 3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.55–3.62 Å. Ir is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.65–2.75 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.79 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Pr, two equivalent Ir, and three Sn atoms. There are one shorter (2.94 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, two equivalent Ir, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗