Materials Data on Li9Ag4 by Materials Project

Abstract

Li9Ag4 is gamma-brass-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to three Li and five Ag atoms. There are two shorter (2.86 Å) and one longer (2.97 Å) Li–Li bond lengths. There are a spread of Li–Ag bond distances ranging from 2.77–2.82 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to three Li and four Ag atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Ag bond distances ranging from 2.77–2.80 Å. In the third Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Ag atoms. There are a spread of Li–Li bond distances ranging from 2.81–2.95 Å. There are a spread of Li–Ag bond distances ranging from 2.79–3.03 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to six Li and five Ag atoms. There are a spread of Li–Li bond distances ranging from 2.77–3.00 Å. There are a spread of Li–Ag bond distances ranging from 2.73–3.11 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to five Li and six Ag atoms. Both Li–Li bond lengths are 2.82 Å. There are a spread of Li–Ag bond distances ranging from 2.72–3.15 Å. In the sixth Li site, Li is bonded in a 11-coordinate geometry to six Li and five Ag atoms. The Li–Li bond length is 2.84 Å. There are a spread of Li–Ag bond distances ranging from 2.77–3.10 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to six Li and three Ag atoms. There are two shorter (2.83 Å) and one longer (2.85 Å) Li–Ag bond lengths. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to nine Li and three Ag atoms. There are one shorter (2.96 Å) and two longer (2.97 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to eleven Li and two Ag atoms. The Ag–Ag bond length is 2.87 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to ten Li and three Ag atoms. The Ag–Ag bond length is 2.85 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to twelve Li and one Ag atom.