Materials Data on HfReSi2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1197002· OSTI ID:1197002

HfReSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.74–2.94 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with two equivalent ReSi6 octahedra, corners with two equivalent HfSi7 pentagonal bipyramids, edges with three equivalent HfSi7 pentagonal bipyramids, and faces with two equivalent ReSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–Si bond distances ranging from 2.78–2.89 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.42–2.67 Å. In the second Re4+ site, Re4+ is bonded to six Si4- atoms to form distorted ReSi6 octahedra that share corners with two equivalent HfSi7 pentagonal bipyramids, edges with two equivalent ReSi6 octahedra, and faces with two equivalent HfSi7 pentagonal bipyramids. There are two shorter (2.53 Å) and four longer (2.55 Å) Re–Si bond lengths. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.40 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Hf4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Re4+ atoms. In the fourth Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and four Re4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Re4+, and one Si4- atom. The Si–Si bond length is 2.35 Å.

• 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: 1197002
• Report Number(s): mp-21569
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-Re-Si
HfReSi2
crystal structure