Materials Data on Hf3(Al2C3)2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1274158· OSTI ID:1274158

Hf3Al4C6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine HfC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.33 Å) and three longer (2.37 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing HfC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Hf–C bond lengths are 2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent HfC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four equivalent AlC4 trigonal pyramids, and edges with three equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.19 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Hf4+ atoms to form a mixture of corner and edge-sharing CHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CHf3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the third C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Al3+ atoms to form CHf3Al3 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CHf6 octahedra. The corner-sharing octahedral tilt angles are 1°.

• 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: 1274158
• Report Number(s): mp-567970
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-C-Hf
Hf3(Al2C3)2
crystal structure