Materials Data on LiCa2Ge3 by Materials Project

Abstract

LiCa2Ge3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.68–2.84 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 2.95–3.18 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.16–3.41 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Ge atoms. The Ge–Ge bond length is 2.47 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ca, and two Ge atoms. The Ge–Ge bond length is 2.61 Å.