Materials Data on In4AsP3 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1719886· OSTI ID:1719886

In4AsP3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four P+0.33- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.60 Å. In the second In1+ site, In1+ is bonded to one As3- and three P+0.33- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.65 Å. All In–P bond lengths are 2.59 Å. In the third In1+ site, In1+ is bonded to two equivalent As3- and two equivalent P+0.33- atoms to form corner-sharing InAs2P2 tetrahedra. Both In–As bond lengths are 2.64 Å. Both In–P bond lengths are 2.57 Å. As3- is bonded to four In1+ atoms to form AsIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight PIn4 tetrahedra. In the second P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 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: 1719886
• Report Number(s): mp-1223884
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-In-P
In4AsP3
crystal structure