Materials Data on CsNd2Ti2NbO10 by Materials Project

Abstract

CsNd2Ti2NbO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.36 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.09 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.53–2.96 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.88–2.03 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.71–2.03 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Nd3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms.