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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li7La3Zr2O12 by Materials Project

Li7La3Zr2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Li–O bond lengths are 1.92 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the third 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 1.90–2.21 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.64 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.64 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.13 Å) and four longer (2.14 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19La12Zr8O48 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17La12Zr8O48 by Materials Project

Li17La12Zr8O48 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.92 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.34 Å. In the third Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.27 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the fourth La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr site, Zr is bonded in an octahedral geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the second O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the third O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fourth O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to one Li, two La, and one Zr atom. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Zr atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the ninth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the tenth O site, O is bonded to one Li, two La, and one Zr atom to form OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the eleventh O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra.

36 MATERIALS SCIENCE↗