Materials Data on Nd5Ti4GaO17 by Materials Project

Abstract

Nd5Ti4GaO17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten 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 2.30–2.86 Å. In the second 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 2.34–2.85 Å. In the third 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 2.41–2.55 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 2.38–2.55 Å. In the fifth 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 2.34–3.01 Å. In the sixth 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 2.37–2.77 Å. In the seventh 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 2.33–2.48 Å. In the eighth 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 2.33–2.47 Å. In the ninth 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 2.39–2.74 Å. In the tenth 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 2.40–2.65 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.27 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 21–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the third 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 24–43°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. In the fourth 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 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 24–43°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 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 34–42°. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the seventh 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the eighth 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 1.82–2.28 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Ga–O bond distances ranging from 1.92–2.31 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with three ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with three ONd2Ti2 tetrahedra and edges with two equivalent ONd3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Ga3+ atom to form distorted edge-sharing ONd2TiGa tetrahedra. In the twenty-second O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-third 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-fourth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Ga3+ atom to form distorted ONd2TiGa tetrahedra that share corners with two equivalent ONd2Ti2 tetrahedra and an edgeedge with one ONd2TiGa tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the twenty-ninth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share a cornercorner with one ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded to two Nd3+ 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 thirty-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.