Materials Data on Hf3SiMo8 by Materials Project

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

DOI:https://doi.org/10.17188/1714067· OSTI ID:1714067

Hf3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Si atoms. There are three shorter (3.00 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.26 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.09 Å) and nine longer (3.13 Å) Hf–Mo bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 3.09–3.14 Å. The Hf–Si bond length is 3.19 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Si atoms to form MoHf3Si3Mo6 cuboctahedra that share corners with twelve MoHf4Si2Mo6 cuboctahedra, edges with six equivalent MoHf3Si3Mo6 cuboctahedra, and faces with twenty MoHf6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.64 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.14 Å. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with twelve MoHf5SiMo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with twenty MoHf3Si3Mo6 cuboctahedra. There are three shorter (2.67 Å) and three longer (2.70 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Si atoms to form MoHf4Si2Mo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf5SiMo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.74 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.09 Å. In the fourth Mo site, Mo is bonded to five Hf, six Mo, and one Si atom to form MoHf5SiMo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf4Si2Mo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.74 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.06 Å. Si is bonded in a 1-coordinate geometry to four Hf and twelve Mo atoms.

• 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: 1714067
• Report Number(s): mp-1224428
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Mo-Si
Hf3SiMo8
crystal structure