DOI: 10.17188/1711107
title: Materials Data on LiYbSi6H54(C6N)3 by Materials Project

description: LiYbSi6H54(C6N)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiYbSi6H54(C6N)3 clusters. Li is bonded in a distorted bent 120 degrees geometry to two N atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–N bond lengths. Yb is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Yb–N bond distances ranging from 2.34–2.44 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.72 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.72 Å. In the third Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. The Si–N bond length is 1.74 Å. In the fourth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.89–1.91 Å. The Si–N bond length is 1.73 Å. In the fifth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.73 Å. In the sixth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.74 Å. There are eighteen 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 distorted corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. 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 distorted corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the eleventh 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 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 distorted corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. 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. In the seventeenth 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 eighteenth 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 three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Yb and two Si atoms. In the second N site, N is bonded in a 4-coordinate geometry to one Li, one Yb, and two Si atoms. In the third N site, N is bonded in a 4-coordinate geometry to one Li, one Yb, and two Si atoms. There are fifty-three 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. 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 C 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 C 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 C 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 C 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 C 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 C atom. In the fifty-second H site, H is bonded in a single-bond geometry to one C atom. In the fifty-third H site, H is bonded in a single-bond geometry to one C atom.