Materials Data on K2YNb5O15 by Materials Project

Abstract

K2YNb5O15 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.37 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Y–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms.