Materials Data on Nd2Si4RuRh3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1710764· OSTI ID:1710764

Nd2RuRh3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd+2.50+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. All Nd–Si bond lengths are 3.20 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with four equivalent RuSi4 tetrahedra and edges with four equivalent RhSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.42 Å. In the second Rh3+ site, Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent RhSi4 tetrahedra and edges with four equivalent RuSi4 tetrahedra. All Rh–Si bond lengths are 2.39 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd+2.50+, two equivalent Ru2+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.60 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd+2.50+, four equivalent Rh3+, and one Si4- atom.

• 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: 1710764
• Report Number(s): mp-1220300
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-Rh-Ru-Si
Nd2Si4RuRh3
crystal structure