Materials Data on PrSi2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201943· OSTI ID:1201943

PrSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded to twelve Si atoms to form a mixture of face and edge-sharing PrSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.22 Å) Pr–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.16 Å) and four longer (3.22 Å) Si–Pr bond lengths. There are one shorter (2.37 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.37 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1201943
• Report Number(s): mp-27760
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pr-Si
PrSi2
crystal structure