Materials Data on MoH4O5 by Materials Project

Abstract

H2MoO4H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two water molecules and one H2MoO4 sheet oriented in the (0, 1, 0) direction. In the H2MoO4 sheet, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.35 Å. There are four 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.