Materials Data on ErUN2 by Materials Project

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

DOI:https://doi.org/10.17188/1688113· OSTI ID:1688113

UErN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent ErN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.41 Å) and four longer (2.43 Å) U–N bond lengths. Er3+ is bonded to six N3- atoms to form ErN6 octahedra that share corners with six equivalent ErN6 octahedra, edges with four equivalent ErN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.41 Å) and four longer (2.43 Å) Er–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent U3+ and four equivalent Er3+ atoms to form a mixture of corner and edge-sharing NEr4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent U3+ and two equivalent Er3+ atoms to form NEr2U4 octahedra that share corners with six equivalent NEr2U4 octahedra and edges with twelve NEr4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1688113
• Report Number(s): mp-1225410
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-N-U
ErUN2
crystal structure