DOI: 10.17188/1687171
title: Materials Data on Ga3Si5P10H36C12N4Cl11 by Materials Project

description: Si5P10H36(C3N)4Ga2Cl7GaCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ga2Cl7 clusters, four GaCl4 clusters, and four Si5P10H36(C3N)4 clusters. In each Ga2Cl7 cluster, there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four Cl atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the second Ga site, Ga is bonded to four Cl atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.37 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the seventh Cl site, Cl is bonded in a water-like geometry to two Ga atoms. In each GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.23 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In each Si5P10H36(C3N)4 cluster, there are five inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four N atoms. All Si–N bond lengths are 1.76 Å. In the second Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. There is one shorter (1.86 Å) and two longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.82 Å. In the third Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. All Si–C bond lengths are 1.86 Å. The Si–N bond length is 1.83 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. There is two shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.82 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. There is two shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.81 Å. There are twelve inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are ten inequivalent P sites. In the first P site, P is bonded in an L-shaped geometry to two P and two N atoms. Both P–P bond lengths are 2.19 Å. Both P–N bond lengths are 1.68 Å. In the second P site, P is bonded in an L-shaped geometry to two P and two N atoms. Both P–P bond lengths are 2.19 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) P–N bond length. In the third P site, P is bonded in a distorted T-shaped geometry to three P atoms. Both P–P bond lengths are 2.26 Å. In the fourth P site, P is bonded in a distorted T-shaped geometry to three P atoms. Both P–P bond lengths are 2.26 Å. In the fifth P site, P is bonded in a distorted T-shaped geometry to three P atoms. Both P–P bond lengths are 2.26 Å. In the sixth P site, P is bonded in a distorted T-shaped geometry to three P atoms. Both P–P bond lengths are 2.26 Å. In the seventh P site, P is bonded in a distorted T-shaped geometry to three P atoms. The P–P bond length is 2.18 Å. In the eighth P site, P is bonded in a distorted T-shaped geometry to three P atoms. The P–P bond length is 2.19 Å. In the ninth P site, P is bonded in a distorted T-shaped geometry to three P atoms. In the tenth P site, P is bonded in a distorted T-shaped geometry to three P atoms. There are four inequivalent N sites. In the first N site, N is bonded in a distorted T-shaped geometry to two Si and one P atom. In the second N site, N is bonded in a distorted T-shaped geometry to two Si and one P atom. In the third N site, N is bonded in a distorted T-shaped geometry to two Si and one P atom. In the fourth N site, N is bonded in a distorted T-shaped geometry to two Si and one P atom. There are thirty-five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom.