Materials Data on V3(HO4)2 by Materials Project

Abstract

H2V3O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H2V3O8 sheets oriented in the (0, 1, 0) direction. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.74–1.95 Å. There are two 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms.