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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La5Ti5O17 by Materials Project

La5Ti5O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.94 Å. In the second 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 2.50–2.80 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.70 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.73 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.80+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.80+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.80+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti5O17 by Materials Project

La5Ti5O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.88 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.54 Å. In the third 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 2.48–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.04 Å. There are six inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the sixth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with three OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with four OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti+3.80+ atom.

36 MATERIALS SCIENCE↗