Materials Data on NdF3 by Materials Project

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

DOI:https://doi.org/10.17188/1192877· OSTI ID:1192877

The Materials Project

NdF3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of Nd–F bond distances ranging from 2.37–2.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Nd3+ and one F1- atom. The F–F bond length is 2.52 Å. In the third F1- site, F1- is bonded to six equivalent Nd3+ and six equivalent F1- atoms to form face-sharing FNd6F6 cuboctahedra.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1192877
• Report Number(s): mp-18074
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
NdF3
F-Nd