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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiLaO2 by Materials Project

LiLaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of La–O bond distances ranging from 2.35–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa3 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5LaO4 by Materials Project

Li5LaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one La3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one La3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one La3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3LaO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5LaO4 by Materials Project

Li5LaO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.03 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with two equivalent LaO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one LaO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.13 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.05 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent LaO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LaO4 trigonal pyramids and edges with six LiO4 tetrahedra. All Li–O bond lengths are 1.89 Å. La3+ is bonded to four O2- atoms to form LaO4 trigonal pyramids that share corners with sixteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.23–2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one La3+ atom to form distorted OLi5La octahedra that share corners with two equivalent OLi5La octahedra, a cornercorner with one OLi6La pentagonal bipyramid, corners with three equivalent OLi4La trigonal bipyramids, edges with four equivalent OLi5La octahedra, and edges with two equivalent OLi6La pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–67°. In the second O2- site, O2- is bonded to six Li1+ and one La3+ atom to form distorted OLi6La pentagonal bipyramids that share corners with two equivalent OLi5La octahedra, a cornercorner with one OLi4La trigonal bipyramid, edges with four equivalent OLi5La octahedra, and edges with five equivalent OLi6La pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the third O2- site, O2- is bonded to four Li1+ and one La3+ atom to form distorted OLi4La trigonal bipyramids that share corners with six equivalent OLi5La octahedra, a cornercorner with one OLi6La pentagonal bipyramid, corners with two equivalent OLi4La trigonal bipyramids, and edges with three equivalent OLi4La trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaO2 by Materials Project

LiLaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal pyramids that share corners with four equivalent LaO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal pyramids, edges with five equivalent LaO7 pentagonal bipyramids, edges with three equivalent LiO5 trigonal pyramids, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.82 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with four equivalent LaO7 pentagonal bipyramids, corners with four equivalent LiO5 trigonal pyramids, edges with seven equivalent LaO7 pentagonal bipyramids, edges with five equivalent LiO5 trigonal pyramids, and a faceface with one LiO5 trigonal pyramid. There are a spread of La–O bond distances ranging from 2.44–2.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Li1+ and three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaO3 by Materials Project

LiLaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.91 Å. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All La–O bond lengths are 2.70 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent La atoms.

36 MATERIALS SCIENCE↗