Materials Data on Li8Ce7Ge10 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685365· OSTI ID:1685365

Li8Ce7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share corners with five equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. There are two shorter (3.13 Å) and one longer (3.17 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.69 Å. In the second Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with four equivalent LiCe3Ge4 tetrahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (3.14 Å) and two longer (3.15 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.67 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.19 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.09–3.33 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.18 Å) and two longer (3.20 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded to six Ge atoms to form CeGe6 octahedra that share corners with four equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, and edges with eight equivalent LiCe3Ge4 tetrahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Ce–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

• 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: 1685365
• Report Number(s): mp-1192957
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Ge-Li
Li8Ce7Ge10
crystal structure