DOE OSTI2020
Li3Ni2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NiO5 trigonal bipyramids and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO5 trigonal bipyramid and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.07 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share edges with two LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.08 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Ni+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ni+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.50+ and one C4+ atom.