Materials Data on Nd2Ti2O7 by Materials Project
Nd2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.95 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.45 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.45 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.95 Å. There are eight 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 20–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.39 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 20–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 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 24–47°. There are a spread of Ti–O bond distances ranging from 1.78–2.35 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 24–42°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 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 24–42°. There are a spread of Ti–O bond distances ranging from 1.86–2.27 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Ti–O bond distances ranging from 1.78–2.34 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 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 20–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.39 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with seven ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with five ONd2Ti2 tetrahedra and edges with four ONd3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with nine ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with seven ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with five ONd2Ti2 tetrahedra and edges with four ONd3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with nine ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra.