Materials Data on ScSi7Ir3 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189692· OSTI ID:1189692

The Materials Project

ScIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing ScSi12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.17 Å) Sc–Si bond lengths. Ir3+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.51 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and three equivalent Ir3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir3+ atoms.

• 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: 1189692
• Report Number(s): mp-13620
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ScSi7Ir3
Ir-Sc-Si