Materials Data on Tl4CdI6 by Materials Project

Dataset · Wed Jul 22 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1275645· OSTI ID:1275645

The Materials Project

Tl4CdI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.89 Å) and four longer (3.16 Å) Cd–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–4.09 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cd2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cd2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cd square pyramids.

• 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: 1275645
• Report Number(s): mp-570339
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Tl4CdI6
Cd-I-Tl