Materials Data on NaCr2BiO6 by Materials Project

Abstract

NaCr2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.57 Å) Na–O bond lengths. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is three shorter (1.89 Å) and three longer (2.03 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are three shorter (1.96 Å) and three longer (2.06 Å) Cr–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.35 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Cr4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Na1+, two Cr4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing ONaCr2Bi tetrahedra.