Materials Data on Si4Bi2AsH38(C7Cl)2 by Materials Project

Abstract

Si4Bi2AsH38(C7Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Si4Bi2AsH38(C7Cl)2 cluster. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C+3.93- 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 second Si4+ site, Si4+ is bonded to four C+3.93- atoms to form corner-sharing SiC4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C+3.93- 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 fourth Si4+ site, Si4+ is bonded to four C+3.93- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. There are fourteen inequivalent C+3.93- sites. In the first C+3.93- site, C+3.93- is bonded in a 4-coordinate geometry to two Si4+, one Bi3+, and one H1+ atom. The C–Bi bond length is 2.34 Å. The C–H bond length is 1.11 Å. In the second C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- is bonded in a 1-coordinate geometry to two Si4+, one Bi3+, and one H1+ atom. The C–Bi bond length is 2.34 Å. The C–H bond length is 1.11 Å. In the ninth C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 C+3.93- site, C+3.93- 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 two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to one C+3.93-, one As3-, and two Cl1- atoms. The Bi–As bond length is 2.82 Å. There are one shorter (2.73 Å) and one longer (2.93 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to one C+3.93-, one As3-, and two Cl1- atoms. The Bi–As bond length is 2.82 Å. There are one shorter (2.73 Å) and one longer (2.92 Å) Bi–Cl bond lengths. As3- is bonded in a distorted T-shaped geometry to two Bi3+ and one As3- atom. The As–As bond length is 2.51 Å. There are thirty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi3+ atoms.