Materials Data on Mo3C2 by Materials Project

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

DOI:https://doi.org/10.17188/1746735· OSTI ID:1746735

Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo2C sheet oriented in the (0, 0, 1) direction and one Mo4C3 sheet oriented in the (0, 0, 1) direction. In the Mo2C sheet, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.14 Å. C4- is bonded to six equivalent Mo+2.67+ atoms to form edge-sharing CMo6 octahedra. In the Mo4C3 sheet, there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.07 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.

• 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: 1746735
• Report Number(s): mp-1221489
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Mo
Mo3C2
crystal structure