Materials Data on HfMoC2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754299· OSTI ID:1754299

HfMoC2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with four equivalent HfC6 octahedra, and edges with eight equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.26 Å) Hf–C bond lengths. Mo4+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with four equivalent MoC6 octahedra, and edges with eight equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.26 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Hf4+ and four equivalent Mo4+ atoms to form a mixture of corner and edge-sharing CHf2Mo4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Hf4+ and two equivalent Mo4+ atoms to form CHf4Mo2 octahedra that share corners with six equivalent CHf4Mo2 octahedra and edges with twelve CHf2Mo4 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: 1754299
• Report Number(s): mp-1224308
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Hf-Mo
HfMoC2
crystal structure