Materials Data on Si6O13 by Materials Project

Abstract

(Si24O43)2(O2)9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, one water molecule, and one Si24O43 framework. In the Si24O43 framework, there are twelve inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to five O atoms to form SiO5 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO5 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–2.36 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the tenth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the eleventh Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. All Si–O bond lengths are 1.64 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Si and one O atom. The O–O bond length is 1.55 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two equivalent Si and one O atom. In the eighteenth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.