Materials Data on CrI2 by Materials Project

Dataset · Sun May 03 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741633· OSTI ID:1741633

The Materials Project

I2Cr is trigonal omega-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two I2Cr sheets oriented in the (0, 0, 1) direction. Cr2+ is bonded to six I1- atoms to form edge-sharing CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.87–2.90 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cr2+ 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: 1741633
• Report Number(s): mp-1181742
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CrI2
Cr-I