Materials Data on Er3CoSi3 by Materials Project
Er3CoSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.84–3.11 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.07 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.85–3.26 Å. Co3+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.34–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Co3+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Co3+, and one Si4- atom. The Si–Si bond length is 2.70 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.52 Å.
- 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:
- 1274292
- Report Number(s):
- mp-568196
- Country of Publication:
- United States
- Language:
- English
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