Materials Data on LiCa7(GeH)3 by Materials Project

Abstract

LiCa7(GeH)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted linear geometry to two equivalent Ge and two H atoms. There are one shorter (2.80 Å) and one longer (2.99 Å) Li–Ge bond lengths. There are one shorter (2.11 Å) and one longer (2.13 Å) Li–H bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four Ge and two H atoms. There are a spread of Ca–Ge bond distances ranging from 2.96–3.55 Å. There are one shorter (2.59 Å) and one longer (2.61 Å) Ca–H bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to four Ge and two H atoms. There are a spread of Ca–Ge bond distances ranging from 2.93–3.54 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ca–H bond lengths. In the third Ca site, Ca is bonded in a 5-coordinate geometry to four Ge and two H atoms. There are a spread of Ca–Ge bond distances ranging from 2.93–3.68 Å. There are one shorter (2.49 Å) and one longer (2.59 Å) Ca–H bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to three Ge and four H atoms. There are two shorter (3.10 Å) and one longer (3.33 Å) Ca–Ge bond lengths. There are a spread of Ca–H bond distances ranging from 2.44–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li and seven Ca atoms. There are three inequivalent H sites. In the first H site, H is bonded to one Li and five Ca atoms to form a mixture of face and corner-sharing HLiCa5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. In the second H site, H is bonded to six Ca atoms to form HCa6 octahedra that share corners with four HCa6 octahedra and faces with two HLiCa5 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. In the third H site, H is bonded to one Li and five Ca atoms to form a mixture of distorted face and corner-sharing HLiCa5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°.