Materials Data on In4As3Se by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284248· OSTI ID:1284248

In4As3Se is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. In+2.75+ is bonded to three As3- and one Se2- atom to form corner-sharing InAs3Se tetrahedra. All In–As bond lengths are 2.71 Å. The In–Se bond length is 2.79 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent In+2.75+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. In the second As3- site, As3- is bonded to four equivalent In+2.75+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra. Se2- is bonded to four equivalent In+2.75+ atoms to form SeIn4 tetrahedra that share corners with twelve AsIn4 tetrahedra.

• 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: 1284248
• Report Number(s): mp-685956
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-In-Se
In4As3Se
crystal structure