Materials Data on SiH14(O2F3)2 by Materials Project

Abstract

(H2)2SiH10(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules and one SiH10(O2F3)2 sheet oriented in the (1, 0, 0) direction. In the SiH10(O2F3)2 sheet, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.75 Å. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the third H+0.71+ site, H+0.71+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the fourth H+0.71+ site, H+0.71+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H+0.71+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H+0.71+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H+0.71+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H+0.71+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.