Materials Data on Nd11Ti16O48 by Materials Project

Abstract

Nd11Ti16O48 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Nd+2.91+ sites. In the first Nd+2.91+ site, Nd+2.91+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the second Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the third Nd+2.91+ site, Nd+2.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. In the fourth Nd+2.91+ site, Nd+2.91+ is bonded in a 11-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.52 Å. In the fifth Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–3.02 Å. In the sixth Nd+2.91+ site, Nd+2.91+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.52 Å. In the seventh Nd+2.91+ site, Nd+2.91+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.72 Å. In the eighth Nd+2.91+ site, Nd+2.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.85 Å. In the ninth Nd+2.91+ site, Nd+2.91+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–3.03 Å. In the tenth Nd+2.91+ site, Nd+2.91+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.91 Å. In the eleventh Nd+2.91+ site, Nd+2.91+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.64 Å. In the twelfth Nd+2.91+ site, Nd+2.91+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.56 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.36 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.06 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 4–36°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 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 11–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd+2.91+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.91+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.91+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd+2.91+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Nd+2.91+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Nd+2.91+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.91+ and two equivalent Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.91+ and two equivalent Ti4+ atoms.