Materials Data on LiBiO3 by Materials Project
LiBiO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids.