DOI: 10.17188/1306922
title: Materials Data on Li3LaO3 by Materials Project

description: Li3LaO3 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 distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Li–O bond distances ranging from 1.97–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.94–2.27 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LaO6 octahedra, corners with six LiO4 tetrahedra, edges with two LaO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LaO6 octahedra, and edges with six LiO4 tetrahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LaO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LaO6 octahedra, and edges with six LiO4 tetrahedra. There are four shorter (2.44 Å) and two longer (2.45 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LaO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.43–2.46 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two La3+ atoms.