Materials Data on Li2CoH8(CO5)2 by Materials Project

Abstract

Li2CoH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.59 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.11 Å) and two longer (2.12 Å) Co–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms.