Materials Data on In2AsSe by Materials Project

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

DOI:https://doi.org/10.17188/1283135· OSTI ID:1283135

In2AsSe is Chalcopyrite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. Both In–Se bond lengths are 2.82 Å. In the second In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) In–As bond lengths. Both In–Se bond lengths are 2.82 Å. In the third In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.72 Å. Both In–Se bond lengths are 2.81 Å. In the fourth In+2.50+ site, In+2.50+ is bonded to two As3- and two Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.73 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) In–Se bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight SeIn4 tetrahedra. In the second As3- site, As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight SeIn4 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight AsIn4 tetrahedra. In the second Se2- site, Se2- is bonded to four In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight 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: 1283135
• Report Number(s): mp-676682
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-In-Se
In2AsSe
crystal structure