Materials Data on RbLi2Cr2(BO3)3 by Materials Project

Abstract

RbLi2Cr2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–2.94 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.00–2.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, one Cr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.