Materials Data on Li17Pb4 by Materials Project

Abstract

Li17Pb4 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 distorted trigonal planar geometry to six Li and three equivalent Pb atoms. There are three shorter (2.91 Å) and three longer (3.06 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to six Li and four Pb atoms. All Li–Li bond lengths are 2.66 Å. There are three shorter (2.99 Å) and one longer (3.04 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Pb atoms. There are four shorter (2.86 Å) and one longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Pb bond distances ranging from 3.02–3.22 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.86 Å. There are one shorter (2.89 Å) and two longer (3.14 Å) Li–Pb bond lengths. In the fifth Li site, Li is bonded in a bent 150 degrees geometry to two Li and two Pb atoms. Both Li–Li bond lengths are 3.00 Å. There are one shorter (2.84 Å) and one longer (2.85 Å) Li–Pb bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.84 Å. There are a spread of Li–Pb bond distances ranging from 2.89–3.04 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. There are three shorter (2.84 Å) and three longer (3.00 Å) Li–Li bond lengths. All Li–Pb bond lengths are 3.04 Å. In the eighth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Li bond lengths are 2.58 Å. All Li–Pb bond lengths are 2.89 Å. In the ninth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. All Li–Li bond lengths are 2.86 Å. There are one shorter (2.95 Å) and three longer (3.16 Å) Li–Pb bond lengths. In the tenth Li site, Li is bonded in a distorted trigonal planar geometry to four Li and three Pb atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Li–Pb bond lengths. In the eleventh Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.88 Å. All Li–Pb bond lengths are 2.92 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. There are one shorter (2.92 Å) and two longer (3.05 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. All Li–Pb bond lengths are 3.03 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to thirteen Li atoms.