Materials Data on CsSm2Ti2NbO10 by Materials Project

Abstract

CsSm2Ti2NbO10 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 3.11–3.34 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–3.05 Å. In the second Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.87–2.02 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 1.70–2.03 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.36 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sm3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and two equivalent Ti4+ atoms.