Materials Data on LiCa2HC3 by Materials Project

Abstract

LiCa2C3H crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to four equivalent C2- and two equivalent H1+ atoms. All Li–C bond lengths are 2.64 Å. Both Li–H bond lengths are 1.89 Å. Ca2+ is bonded in a 6-coordinate geometry to four C2- and two equivalent H1+ atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ca–C bond lengths. Both Ca–H bond lengths are 2.50 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded to four equivalent Ca2+ and two equivalent C2- atoms to form CCa4C2 octahedra that share corners with eight equivalent HLi2Ca4 octahedra and edges with two equivalent CCa4C2 octahedra. The corner-sharing octahedral tilt angles are 80°. H1+ is bonded to two equivalent Li1+ and four equivalent Ca2+ atoms to form HLi2Ca4 octahedra that share corners with six equivalent HLi2Ca4 octahedra and corners with eight equivalent CCa4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–80°.