Materials Data on Re2H4O9 by Materials Project

Abstract

Re2H4O9 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Re2H4O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted corner-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.71–2.17 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.55 Å) H–O bond length. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two H1+ atoms.