Materials Data on LiNb5O8 by Materials Project

LiNb5O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.97 Å. There are five inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.02–2.09 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.16 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. In the fourth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.17 Å. In the fifth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb3+ atoms. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to four Nb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb3+ atoms.