Materials Data on Nd5Ti5O17 by Materials Project

Abstract

Nd5Ti5O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.75 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.55 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.73 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.47 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 18–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 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 22–44°. There are a spread of Ti–O bond distances ranging from 1.77–2.32 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of Ti–O bond distances ranging from 1.86–2.24 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 21–28°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.80+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.80+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.80+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.80+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Nd+2.80+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONd3Ti tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.80+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.80+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Nd+2.80+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONd3Ti tetrahedra. In the ninth O2- site, O2- is bonded to three Nd+2.80+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONd3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.80+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Nd+2.80+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Nd+2.80+ and two Ti4+ atoms to form distorted ONd2Ti2 tetrahedra that share corners with four ONd3Ti tetrahedra and an edgeedge with one ONd2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.80+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.80+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.80+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.80+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to two Nd+2.80+ and two Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra.