Materials Data on Na(LiSi2)3 by Materials Project

Abstract

Na(LiSi2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to four Li and eight Si atoms. There are two shorter (3.08 Å) and two longer (3.12 Å) Na–Li bond lengths. There are a spread of Na–Si bond distances ranging from 3.13–3.32 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Na and five Si atoms. There are a spread of Li–Si bond distances ranging from 2.68–2.96 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Na and six Si atoms. There are a spread of Li–Si bond distances ranging from 2.55–2.94 Å. In the third Li site, Li is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Li–Si bond distances ranging from 2.62–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Li and four Si atoms. There are three shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Li, and four Si atoms. There are two shorter (2.39 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Li, and four Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, five Li, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Li, and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three equivalent Li, and three Si atoms.