Materials Data on Pr2CuSi3Rh2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716306· OSTI ID:1716306

Pr2Rh2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to four Rh and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.21 Å) Pr–Rh bond lengths. There are a spread of Pr–Si bond distances ranging from 3.17–3.24 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to four Rh, four equivalent Cu, and six Si atoms. There are two shorter (3.29 Å) and two longer (3.34 Å) Pr–Rh bond lengths. All Pr–Cu bond lengths are 3.14 Å. There are four shorter (3.20 Å) and two longer (3.24 Å) Pr–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.60 Å. Both Rh–Si bond lengths are 2.32 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.56 Å. Both Rh–Si bond lengths are 2.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Cu–Si bond length is 2.28 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, one Cu, and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Pr and three 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: 1716306
• Report Number(s): mp-1219938
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Pr-Rh-Si
Pr2CuSi3Rh2
crystal structure