Materials Data on Hf21Re25 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1708177· OSTI ID:1708177

Hf21Re25 is Frank-Kasper $$\mu$$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.88 Å) and two longer (2.94 Å) Hf–Re bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Hf and seven Re atoms. The Hf–Hf bond length is 3.10 Å. There are a spread of Hf–Re bond distances ranging from 2.90–3.07 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Re atoms. There are two shorter (3.19 Å) and one longer (3.22 Å) Hf–Hf bond lengths. There are a spread of Hf–Re bond distances ranging from 3.03–3.19 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Hf–Re bond distances ranging from 2.93–3.27 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Hf and six Re atoms to form ReHf6Re6 cuboctahedra that share corners with sixteen ReHf6Re6 cuboctahedra, edges with six ReHf7Re5 cuboctahedra, and faces with eighteen ReHf6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.74 Å. In the second Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of face, edge, and corner-sharing ReHf7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.65–2.70 Å. In the third Re site, Re is bonded to eight Hf and four Re atoms to form ReHf8Re4 cuboctahedra that share corners with eight ReHf7Re5 cuboctahedra, edges with two equivalent ReHf8Re4 cuboctahedra, and faces with fourteen ReHf7Re5 cuboctahedra. Both Re–Re bond lengths are 2.67 Å. In the fourth Re site, Re is bonded to seven Hf and five Re atoms to form ReHf7Re5 cuboctahedra that share corners with thirteen ReHf6Re6 cuboctahedra, edges with five ReHf7Re5 cuboctahedra, and faces with seventeen ReHf6Re6 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.63 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of distorted face, edge, and corner-sharing ReHf7Re5 cuboctahedra. The Re–Re bond length is 2.60 Å. In the sixth Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form ReHf6Re6 cuboctahedra that share corners with twelve equivalent ReHf7Re5 cuboctahedra, edges with six equivalent ReHf7Re5 cuboctahedra, and faces with twenty ReHf6Re6 cuboctahedra.

• 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: 1708177
• Report Number(s): mp-1203605
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Re
Hf21Re25
crystal structure