Materials Data on Nd2Cu2O5 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1196268· OSTI ID:1196268

Nd2Cu2O5 crystallizes in the orthorhombic Pbam 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 2.47–2.76 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd4Cu2 octahedra that share corners with four equivalent ONd3Cu2 square pyramids, edges with two equivalent ONd4Cu2 octahedra, and faces with four equivalent ONd3Cu2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd3Cu2 square pyramids that share corners with two equivalent ONd4Cu2 octahedra, corners with six equivalent ONd3Cu2 square pyramids, an edgeedge with one ONd3Cu2 square pyramid, and faces with two equivalent ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 51°.

• 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: 1196268
• Report Number(s): mp-21025
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Nd-O
Nd2Cu2O5
crystal structure