Materials Data on Ba2SrI6 by Materials Project

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

DOI:https://doi.org/10.17188/1291634· OSTI ID:1291634

The Materials Project

Ba2SrI6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are three shorter (3.52 Å) and six longer (3.79 Å) Ba–I bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are six shorter (3.44 Å) and three longer (3.72 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Sr2 tetrahedra.

• 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: 1291634
• Report Number(s): mp-760418
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ba2SrI6
Ba-I-Sr