Materials Data on ErCo5Si3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1707301· OSTI ID:1707301

ErCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent ErSi6 pentagonal pyramids. There are four shorter (2.88 Å) and two longer (2.92 Å) Er–Si bond lengths. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.23–2.38 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.31 Å. In the fourth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent ErSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Co–Si bond lengths. In the fifth Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.25 Å) and two longer (2.41 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Er3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.80+ 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: 1707301
• Report Number(s): mp-1198238
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Er-Si
ErCo5Si3
crystal structure