Materials Data on Nd19Ti20O60 by Materials Project

Abstract

Nd19Ti20O60 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the seventh Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the eighth Nd site, Nd is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.76 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.73 Å. In the eleventh Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.91 Å. In the twelfth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the fourteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the fifteenth Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.21 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the seventeenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.73 Å. There are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the third Ti site, Ti is bonded to six O 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 2.01–2.05 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the fourteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Nd and two Ti atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Nd and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-fourth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Nd and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-eighth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fortieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-first O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 trigonal pyramids. In the forty-second O site, O is bonded in a 3-coordinate geometry to two Nd and two Ti atoms. In the forty-third O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the forty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the forty-seventh O si