Materials Data on Na2LiLa3Ti6O18 by Materials Project

Abstract

Na2LiLa3Ti6O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.90 Å. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.45 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.86 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.92 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two La3+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one La3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms.