DOI: 10.17188/1276514
title: Materials Data on Li22Pb5 by Materials Project

description: Li22Pb5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. There are one shorter (2.66 Å) and three longer (2.74 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a distorted linear geometry to one Li and two Pb atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. Both Li–Li bond lengths are 2.87 Å. There are two shorter (3.01 Å) and one longer (3.05 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three Li and three Pb atoms. All Li–Li bond lengths are 2.88 Å. There are a spread of Li–Pb bond distances ranging from 2.88–3.17 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. The Li–Li bond length is 2.89 Å. All Li–Pb bond lengths are 2.99 Å. In the sixth Li site, Li is bonded in a 10-coordinate geometry to seven Li and three equivalent Pb atoms. The Li–Li bond length is 2.57 Å. All Li–Pb bond lengths are 3.28 Å. In the seventh Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.75 Å) and four longer (2.83 Å) Li–Li bond lengths. 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–Pb bond lengths are 3.06 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.89 Å. All Li–Pb bond lengths are 2.96 Å. In the tenth Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. In the eleventh Li site, Li is bonded in a distorted single-bond geometry to three Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are one shorter (2.90 Å) and two longer (3.22 Å) Li–Pb bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to four Li and four Pb atoms. All Li–Li bond lengths are 2.72 Å. There are one shorter (2.94 Å) and three longer (2.98 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are one shorter (2.64 Å) and three longer (2.87 Å) Li–Li bond lengths. There are one shorter (2.98 Å) and three longer (3.21 Å) Li–Pb bond lengths. In the fourteenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are two shorter (2.94 Å) and one longer (3.09 Å) Li–Pb bond lengths. In the fifteenth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Pb bond lengths are 2.90 Å. In the sixteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are a spread of Li–Pb bond distances ranging from 2.99–3.25 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 8-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.