Materials Data on LiBi2BO5 by Materials Project
LiBBi2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.53 Å. 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. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra.