DOI: 10.17188/1715250
title: Materials Data on HfSi8H56(C4N)4 by Materials Project

description: HfSi8H56(C4N)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HfSi8H56(C4N)4 clusters. Hf is bonded to four N atoms to form HfN4 tetrahedra that share corners with eight SiHC2N tetrahedra. There are one shorter (2.08 Å) and three longer (2.09 Å) Hf–N bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. There is one shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.50 Å. In the second Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.51 Å. In the third Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.50 Å. In the fourth Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.51 Å. In the fifth Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.51 Å. In the sixth Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. There is one shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.50 Å. In the seventh Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.51 Å. In the eighth Si site, Si is bonded to two C, one N, and one H atom to form SiHC2N tetrahedra that share a cornercorner with one HfN4 tetrahedra and a cornercorner with one SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.75 Å. The Si–H bond length is 1.50 Å. There are sixteen 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 distorted 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 distorted 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C site, C is bonded to one Si and three H 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 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 distorted 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 distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Hf and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Hf and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to one Hf and two Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one Hf and two Si atoms. There are fifty-four 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 Si 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. In the thirty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the thirty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fortieth H site, H is bonded in a single-bond geometry to one C atom. In the forty-first H site, H is bonded in a single-bond geometry to one Si atom. In the forty-second H site, H is bonded in a single-bond geometry to one C atom. In the forty-third H site, H is bonded in a single-bond geometry to one Si atom. In the forty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the forty-fifth H site, H is bonded in a single-bond geometry to one Si atom. In the forty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the forty-seventh H site, H is bonded in a single-bond geometry to one Si atom. In the forty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the forty-ninth H site, H is bonded in a single-bond geometry to one Si atom. In the fiftieth H site, H is bonded in a single-bond geometry to one C atom. In the fifty-first H site, H is bonded in a single-bond geometry to one Si atom. In the fifty-second H site, H is bonded in a single-bond geometry to one Si atom. In the fifty-third H site, H is bonded in a single-bond geometry to one C atom. In the fifty-fourth H site, H is bonded in a single-bond geometry to one C atom.