Materials Data on Nd9Ti10O30 by Materials Project

Abstract

Nd9Ti10O30 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nd+2.89+ sites. In the first Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.81 Å. In the second Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.84 Å. In the third Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.75 Å. In the fourth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the fifth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.75 Å. In the sixth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the seventh Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the eighth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.76 Å. In the ninth Nd+2.89+ site, Nd+2.89+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. In the tenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the eleventh Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the twelfth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. In the thirteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. In the fourteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.06 Å. In the fifteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the sixteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.77 Å. In the seventeenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the eighteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are twenty inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the sixth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the eighth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the ninth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the tenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the eleventh Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the twelfth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the thirteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. In the fifteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. In the sixteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the seventeenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the eighteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the nineteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the twentieth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the second O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the sixth O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the eighteenth O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ti2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-second O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted edge-sharing ONd2Ti2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-first O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.89+ and tw