Materials Data on Nd10Ti9GaO34 by Materials Project

Abstract

Nd10Ti9GaO34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Nd+2.90+ sites. In the first Nd+2.90+ site, Nd+2.90+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd+2.90+ site, Nd+2.90+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.83 Å. In the third Nd+2.90+ site, Nd+2.90+ 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 fourth Nd+2.90+ site, Nd+2.90+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.47 Å. In the fifth Nd+2.90+ site, Nd+2.90+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.83 Å. There are five 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 33–42°. There are a spread of Ti–O bond distances ranging from 1.84–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. In the third 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 1.77–2.42 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 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 21–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ga–O bond distances ranging from 1.96–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd+2.90+ 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 second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+, one Ti4+, and one Ga3+ atom. In the third O2- site, O2- is bonded to three Nd+2.90+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONd3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Nd+2.90+, one Ti4+, and one Ga3+ atom to form distorted corner-sharing ONd2TiGa tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two Nd+2.90+ and two Ti4+ atoms to form distorted ONd2Ti2 tetrahedra that share a cornercorner with one ONd2TiGa tetrahedra and edges with two ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to three Nd+2.90+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONd3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.90+, one Ti4+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd+2.90+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd+2.90+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.90+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd+2.90+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd+2.90+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd+2.90+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to three Nd+2.90+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONd3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded to two Nd+2.90+ and two Ti4+ atoms to form distorted ONd2Ti2 tetrahedra that share corners with five ONd3Ti tetrahedra and an edgeedge with one ONd2Ti2 tetrahedra.