DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaEuSi4 by Materials Project

Abstract

CaEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Ca–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Eu–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. The Si–Si bond length is 2.29 Å. In the third Si site,more » Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Eu bond lengths are 3.10 Å. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Si bond lengths are 2.40 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1227177
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; CaEuSi4; Ca-Eu-Si
OSTI Identifier:
1688062
DOI:
https://doi.org/10.17188/1688062

Citation Formats

The Materials Project. Materials Data on CaEuSi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688062.
The Materials Project. Materials Data on CaEuSi4 by Materials Project. United States. doi:https://doi.org/10.17188/1688062
The Materials Project. 2020. "Materials Data on CaEuSi4 by Materials Project". United States. doi:https://doi.org/10.17188/1688062. https://www.osti.gov/servlets/purl/1688062. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688062,
title = {Materials Data on CaEuSi4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Ca–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Eu–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. The Si–Si bond length is 2.29 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Eu bond lengths are 3.10 Å. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Si bond lengths are 2.40 Å.},
doi = {10.17188/1688062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}