DOE OSTI2020
Li3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.04 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 1.39–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom.