DOI: 10.17188/1288321
title: Materials Data on LiV5H18N2O19 by Materials Project

description: Li(H2O)5V5O14(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, one Li(H2O)5 cluster, and one V5O14 cluster. In the Li(H2O)5 cluster, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. There are ten 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 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 0.99 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. In the tenth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the V5O14 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.44 Å. In the second 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 1.73–2.11 Å. In the third 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 1.66–2.26 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 1.65–2.31 Å. In the fifth 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 1.63–2.37 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two 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 bent 120 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the eighth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.