Materials Data on CaSi3Ir by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685668· OSTI ID:1685668

CaIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Ir and twelve Si atoms. All Ca–Ir bond lengths are 3.31 Å. There are a spread of Ca–Si bond distances ranging from 3.11–3.33 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Ca and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four equivalent Ca, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.58 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ca, two equivalent Ir, and two equivalent Si atoms.

• 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: 1685668
• Report Number(s): mp-1068653
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ir-Si
CaSi3Ir
crystal structure