Materials Data on Li12CrGa11O24 by Materials Project

Abstract

Li12CrGa11O24 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.94 Å. There are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) Ga–O bond length. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra.