Materials Data on LaNdCuO4 by Materials Project

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

DOI:https://doi.org/10.17188/1730787· OSTI ID:1730787

LaNdCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

• 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: 1730787
• Report Number(s): mp-1222801
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-La-Nd-O
LaNdCuO4
crystal structure