Materials Data on K3LiSi4 by Materials Project

Abstract

K3LiSi4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of K–Si bond distances ranging from 3.55–3.79 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of K–Si bond distances ranging from 3.41–3.61 Å. Li is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Li–Si bond distances ranging from 2.59–2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four K, two equivalent Li, and three Si atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five K, one Li, and three Si atoms. There are one shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to five K, two equivalent Li, and three Si atoms.