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

Title: Materials Data on SrCaSi4 by Materials Project

Abstract

SrCaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Sr–Si bond lengths. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.29 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site,more » Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. Both Si–Sr bond lengths are 3.16 Å. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1218327
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; SrCaSi4; Ca-Si-Sr
OSTI Identifier:
1666560
DOI:
https://doi.org/10.17188/1666560

Citation Formats

The Materials Project. Materials Data on SrCaSi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666560.
The Materials Project. Materials Data on SrCaSi4 by Materials Project. United States. doi:https://doi.org/10.17188/1666560
The Materials Project. 2020. "Materials Data on SrCaSi4 by Materials Project". United States. doi:https://doi.org/10.17188/1666560. https://www.osti.gov/servlets/purl/1666560. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1666560,
title = {Materials Data on SrCaSi4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Sr–Si bond lengths. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.29 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. Both Si–Sr bond lengths are 3.16 Å. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å.},
doi = {10.17188/1666560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}