Materials Data on SbSe6IF6 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270601· OSTI ID:1270601

(Se)4SbSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one SbSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the SbSe2IF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.77 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.65 Å) and two longer (3.69 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1270601
• Report Number(s): mp-559000
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-I-Sb-Se
SbSe6IF6
crystal structure