Materials Data on YTaBi2O7 by Materials Project

Abstract

Bi2YTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are two shorter (2.26 Å) and four longer (2.33 Å) Y–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO6 octahedra, and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. There is two shorter (1.94 Å) and four longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are two shorter (2.32 Å) and four longer (2.46 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi4 tetrahedra and an edgeedge with one OY2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, one Ta5+, and two Bi3+ atoms.