Materials Data on BaSrI4 by Materials Project

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

DOI:https://doi.org/10.17188/1288534· OSTI ID:1288534

The Materials Project

BaSrI4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.44–3.84 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are four shorter (3.30 Å) and two longer (3.35 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ 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: 1288534
• Report Number(s): mp-752402
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaSrI4
Ba-I-Sr