Materials Data on InSi2H19C7Br2 by Materials Project

Abstract

InSi2C7H19Br2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one InSi2C7H19Br2 ribbon oriented in the (0, 1, -1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one C4- and four Br1- atoms. The In–C bond length is 2.19 Å. There are a spread of In–Br bond distances ranging from 2.63–3.17 Å. In the second In3+ site, In3+ is bonded to one C4- and four Br1- atoms to form distorted InCBr4 trigonal bipyramids that share corners with two SiC4 tetrahedra and an edgeedge with one InCBr4 trigonal bipyramid. The In–C bond length is 2.19 Å. There are a spread of In–Br bond distances ranging from 2.61–3.14 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one SiC4 tetrahedra and a cornercorner with one InCBr4 trigonal bipyramid. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share a cornercorner with one SiC4 tetrahedra and a cornercorner with one InCBr4 trigonal bipyramid. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. There are fourteen inequivalent C4- sites. In the first C4- site, C4- is bonded to one In3+, two Si4+, and one H1+ atom to form distorted corner-sharing CInSi2H tetrahedra. The C–H bond length is 1.11 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ 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 H1+ 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 H1+ atoms to form 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 H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded in a 4-coordinate geometry to one In3+, two Si4+, and one H1+ atom. The C–H bond length is 1.11 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ 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 Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C4- site, C4- is bonded to one Si4+ 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 Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are thirty-six 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 C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent In3+ atoms.