Materials Data on LiCuH4Cl3O2 by Materials Project

Abstract

LiCuH4O2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiCuH4O2Cl3 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. There are two shorter (2.62 Å) and one longer (3.00 Å) Li–Cl bond lengths. Cu2+ is bonded to one O2- and five Cl1- atoms to form distorted edge-sharing CuCl5O octahedra. The Cu–O bond length is 2.63 Å. There are a spread of Cu–Cl bond distances ranging from 2.26–3.11 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted edge-sharing OLi2H2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Cu2+ atom.