Materials Data on Li3BiH8O7 by Materials Project
Li3BiH8O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.14 Å. There are a spread of Li–O bond distances ranging from 1.95–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.12 Å. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Bi3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+, one Bi3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Bi3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Li1+ and two H1+ atoms.