Materials Data on LiCa2InGe2 by Materials Project

Abstract

LiCa2InGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to one In and four Ge atoms. The Li–In bond length is 2.95 Å. There are a spread of Li–Ge bond distances ranging from 2.70–2.83 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to three equivalent In and five Ge atoms. There are two shorter (3.56 Å) and one longer (3.65 Å) Ca–In bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.09–3.19 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to four equivalent In and five Ge atoms. There are two shorter (3.32 Å) and two longer (3.48 Å) Ca–In bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.10–3.16 Å. In is bonded in a 12-coordinate geometry to one Li, seven Ca, and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.83–2.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Ca, and two equivalent In atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four Ca, and two equivalent In atoms.