Materials Data on InAs2PbO8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1721906· OSTI ID:1721906

InPbAs2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.60 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one In2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one In2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one As5+ 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: 1721906
• Report Number(s): mp-1204602
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-In-O-Pb
InAs2PbO8
crystal structure