DOI: 10.17188/1752483
title: Materials Data on KSi2BP(H3C)9 by Materials Project

description: KBSi2P(CH3)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two KBSi2P(CH3)9 clusters. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one C4- and seven H1+ atoms. The K–C bond length is 3.10 Å. There are a spread of K–H bond distances ranging from 2.67–3.08 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one C4- and three H1+ atoms. The K–C bond length is 3.13 Å. There are a spread of K–H bond distances ranging from 2.82–3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the second B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.85–1.91 Å. In the second Si site, Si is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.90 Å) Si–C bond length. In the third Si site, Si is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.90 Å) Si–C bond length. In the fourth Si site, Si is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.86–1.91 Å. There are eighteen inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to one K1+, two Si, and one P5+ atom. The C–P bond length is 1.75 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded in a 3-coordinate geometry to one K1+, two Si, and one P5+ atom. The C–P bond length is 1.75 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C4- site, C4- is bonded to one Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si and three H1+ 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 Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C4- site, C4- is bonded to one Si and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C4- site, C4- is bonded to one Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifteenth C4- site, C4- is bonded to one Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixteenth C4- site, C4- is bonded to one Si and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventeenth C4- site, C4- is bonded to one Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighteenth C4- site, C4- is bonded to one Si and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three C4- atoms. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three C4- atoms. There are fifty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one B3+ atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C4- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fiftieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifty-first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the fifty-second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the fifty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C4- atom.