DOI: 10.17188/1737215
title: Materials Data on KSi4H27(C3O)3 by Materials Project

description: KSi3H27(C3O)3Si crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of twenty-four silicone molecules and twenty-four KSi3H27(C3O)3 clusters. In six of the KSi3H27(C3O)3 clusters, K1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All K–O bond lengths are 2.73 Å. Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. The Si–O bond length is 1.72 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the third C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are nine inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a distorted trigonal planar geometry to one K1+, one Si4+, and one C4- atom. In eighteen of the KSi3H27(C3O)3 clusters, K1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. The Si–O bond length is 1.72 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. The Si–O bond length is 1.72 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. The Si–O bond length is 1.72 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the third C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-six inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Si4+, and one C4- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Si4+, and one C4- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Si4+, and one C4- atom.