Materials Data on Y4Ti2Nb2O15 by Materials Project

Abstract

Y4Ti2Nb2O15 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.62 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.63 Å. Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one TiO7 pentagonal bipyramid, corners with two equivalent NbO7 pentagonal bipyramids, an edgeedge with one TiO7 pentagonal bipyramid, and edges with two equivalent NbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share a cornercorner with one NbO7 pentagonal bipyramid, corners with two equivalent TiO7 pentagonal bipyramids, an edgeedge with one NbO7 pentagonal bipyramid, and edges with two equivalent TiO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OY4 tetrahedra and edges with six OY2Nb2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Nb5+ atoms to form a mixture of edge and corner-sharing OY2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OY2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two Y3+, one Ti4+, and one Nb5+ atom to form a mixture of edge and corner-sharing OY2TiNb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Nb5+ atoms to form edge-sharing OTi2Nb2 tetrahedra.