Materials Data on Li19Cu4(HO2)8 by Materials Project

Abstract

Li19Cu4(HO2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the second 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 2.04–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the eighth 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 2.04–2.34 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the nineteenth 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 1.94–2.24 Å. There are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Cu–O bond length. In the third Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.78 Å) Cu–O bond length. There are eight 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 0.98 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cu+1.25+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 9–41°. In the fifth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.25+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu+1.25+ atom. In the twelfth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form corner-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 24–31°. In the thirteenth O2- site, O2- is bonded to four Li1+ and one Cu+1.25+ atom to form corner-sharing OLi4Cu square pyramids. The corner-sharing octahedra tilt angles range from 27–34°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Cu+1.25+ atom to form distorted OLi5Cu octahedra that share corners with two equivalent OLi5Cu octahedra and corners with two equivalent OLi4Cu square pyramids. The corner-sharing octahedra tilt angles range from 9–41°. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom.