Materials Data on Ce2Al16Pt9 by Materials Project
Ce2Pt9Al16 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Pt and ten Al atoms. There are four shorter (3.29 Å) and two longer (3.41 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.33–3.40 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.72 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.49–2.68 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.70 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.52 Å) and four longer (2.63 Å) Pt–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to one Ce and four Pt atoms to form distorted AlCePt4 tetrahedra that share corners with eleven AlCePt4 tetrahedra, edges with four AlPt4 tetrahedra, and faces with three AlCePt4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to one Ce and five Pt atoms. In the third Al site, Al is bonded to two equivalent Ce and four Pt atoms to form distorted AlCe2Pt4 tetrahedra that share corners with nine AlCePt4 tetrahedra, edges with six AlCePt4 tetrahedra, and faces with four AlCe2Pt4 tetrahedra. In the fourth Al site, Al is bonded to two equivalent Ce and four Pt atoms to form distorted AlCe2Pt4 tetrahedra that share corners with sixteen AlCePt4 tetrahedra, edges with three equivalent AlCe2Pt4 tetrahedra, and faces with two equivalent AlCe2Pt4 tetrahedra. In the fifth Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with ten AlCePt4 tetrahedra and edges with five AlPt4 tetrahedra.
- 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:
- 1276033
- Report Number(s):
- mp-570981
- Country of Publication:
- United States
- Language:
- English
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