Materials Data on CaAl4 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192533· OSTI ID:1192533

The Materials Project

Al4Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.33 Å) and eight longer (3.55 Å) Ca–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ca and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCa4Al8 cuboctahedra. There are four shorter (2.66 Å) and four longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ca and five Al atoms. The Al–Al bond length is 2.55 Å.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1192533
• Report Number(s): mp-1749
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CaAl4
Al-Ca