U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Er5(Co2Si7)2 by Materials Project
Abstract
Er5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si+1.71- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Er–Si bond distances ranging from 2.90–3.04 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.10 Å. In the third Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.88–3.08 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199544
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Er5(Co2Si7)2; Co-Er-Si
- OSTI Identifier:
- 1710899
- DOI:
- https://doi.org/10.17188/1710899
Citation Formats
The Materials Project. Materials Data on Er5(Co2Si7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1710899.
The Materials Project. Materials Data on Er5(Co2Si7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710899
The Materials Project. 2020.
"Materials Data on Er5(Co2Si7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710899. https://www.osti.gov/servlets/purl/1710899. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710899,
title = {Materials Data on Er5(Co2Si7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Er5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si+1.71- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Er–Si bond distances ranging from 2.90–3.04 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.10 Å. In the third Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.88–3.08 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.30 Å) and three longer (2.32 Å) Co–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.58 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Er3+, one Co+2.25+, and two Si+1.71- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Er3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.59 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Er3+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms.},
doi = {10.17188/1710899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}