Materials Data on Li17Si4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1653719· OSTI ID:1653719

Li17Si4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are a spread of Li–Li bond distances ranging from 2.43–2.66 Å. There are one shorter (2.74 Å) and three longer (2.95 Å) Li–Si bond lengths. In the second Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Si atoms. There are a spread of Li–Li bond distances ranging from 2.66–2.88 Å. All Li–Si bond lengths are 2.78 Å. In the third Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Si atoms. The Li–Li bond length is 2.88 Å. There are one shorter (2.60 Å) and one longer (2.63 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.67 Å) and three longer (2.70 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to three Li and three Si atoms. Both Li–Li bond lengths are 2.63 Å. There are a spread of Li–Si bond distances ranging from 2.64–2.92 Å. In the sixth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Si atoms. All Li–Si bond lengths are 2.72 Å. In the seventh Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Si atoms. There are three shorter (2.71 Å) and three longer (2.86 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.70 Å. In the eighth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are a spread of Li–Li bond distances ranging from 2.48–2.69 Å. There are a spread of Li–Si bond distances ranging from 2.75–2.99 Å. In the ninth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Si atoms. There are one shorter (2.75 Å) and three longer (2.78 Å) Li–Si bond lengths. In the tenth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Si bond lengths are 2.68 Å. In the eleventh Li site, Li is bonded in a 3-coordinate geometry to four Li and three Si atoms. There are two shorter (2.70 Å) and one longer (2.78 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Si atoms. There are one shorter (2.66 Å) and two longer (2.93 Å) Li–Si bond lengths. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. There are one shorter (2.70 Å) and two longer (2.82 Å) Li–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to fourteen Li atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 2-coordinate geometry to thirteen Li atoms.

• 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: 1653719
• Report Number(s): mp-1194689
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Si
Li17Si4
crystal structure