Materials Data on NdFeAsO by Materials Project

Dataset · Mon Aug 03 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1278150· OSTI ID:1278150

The Materials Project

NdFeAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Nd–As bond lengths are 3.38 Å. All Nd–O bond lengths are 2.35 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.62 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

• 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: 1278150
• Report Number(s): mp-622621
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
NdFeAsO
As-Fe-Nd-O