Materials Data on V5H18N3O17 by Materials Project

Abstract

V5O14V5NH4O14(NH4)5(H2O)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonium molecules, twelve water molecules, one V5NH4O14 cluster, and one V5O14 cluster. In the V5NH4O14 cluster, there are five 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 1.65–2.30 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 1.64–2.29 Å. In the third 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 1.64–2.42 Å. In the fourth 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 1.73–2.14 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 1.64–2.35 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. 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 bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the V5O14 cluster, there are five 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 1.64–2.32 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 1.64–2.27 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 1.65–2.40 Å. In the fourth 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 1.73–2.12 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 1.65–2.38 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. 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 single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms.