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Materials Data on Er2FeSi2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1205421· OSTI ID:1205421
Er2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 four equivalent FeSi4 tetrahedra, edges with six equivalent ErSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one ErSi6 pentagonal pyramid. There are a spread of Er–Si bond distances ranging from 2.83–3.14 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 2.86–3.23 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.32–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.79 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:
1205421
Report Number(s):
mp-31095
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Er-Fe-Si
Er2FeSi2
crystal structure