Results for “Li2CoSiO4”

DOE OSTI2020

Materials Data on Li2CoSiO4 by Materials Project

Li2CoSiO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. Co2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.04 Å) Co–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoSi tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CoSiO4 by Materials Project

Li2CoSiO4 is Stannite structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Co–O bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CoSiO4 by Materials Project

Li2CoSiO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight LiO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020