Materials Data on Sr2NdBiO6 by Materials Project

Abstract

BiNdSr2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.12 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.34 Å) and four longer (2.36 Å) Nd–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.15 Å) and four longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nd3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nd3+, and one Bi5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Nd3+, and one Bi5+ atom to form distorted corner-sharing OSr2NdBi tetrahedra.