Materials Data on CeGdN2 by Materials Project

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

DOI:https://doi.org/10.17188/1679410· OSTI ID:1679410

GdCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded to six N3- atoms to form GdN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with four equivalent GdN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.51 Å) Gd–N bond lengths. Ce3+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.51 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Gd3+ and four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing NCe4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Gd3+ and two equivalent Ce3+ atoms to form NCe2Gd4 octahedra that share corners with six equivalent NCe2Gd4 octahedra and edges with twelve NCe4Gd2 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: 1679410
• Report Number(s): mp-1226544
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Gd-N
CeGdN2
crystal structure