DOI: 10.17188/1709823
title: Materials Data on Li3V5(H8O11)2 by Materials Project

description: Li3V5(H8O11)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.59 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share an edgeedge with one LiO6 octahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.38 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.24 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.75–2.12 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.31 Å. There are nine inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent V5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifteenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra.