Materials Data on Li4ScIn3(SiO3)8 by Materials Project

Li4ScIn3(SiO3)8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three InO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.