Materials Data on LiCa2Si3 by Materials Project

Abstract

LiCa2Si3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.79 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.12 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 3.14–3.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Ca, and two Si atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si atoms.