Materials Data on Lu5B4Rh15 by Materials Project
Lu5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.89–2.96 Å. In the second Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.93–2.96 Å. In the third Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.93 Å) and four longer (2.96 Å) Lu–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Lu and one B atom. The Rh–B bond length is 2.04 Å. In the second Rh site, Rh is bonded to four equivalent Lu and two B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.07 Å) and one longer (2.17 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Lu atoms. In the fifth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.10 Å. In the sixth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.09 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1695323
- Report Number(s):
- mp-1222784
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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