Materials Data on Nd2MgIrO6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1707607· OSTI ID:1707607

Nd2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one Ir4+ atom to form distorted corner-sharing ONd2MgIr tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ 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: 1707607
• Report Number(s): mp-1106213
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-Mg-Nd-O
Nd2MgIrO6
crystal structure