DOI: 10.17188/1688265
title: Materials Data on Li2SiH18(C3N2)2 by Materials Project

description: Li2SiH18(C3N2)2 is gamma plutonium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Li2SiH18(C3N2)2 clusters. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- and one H1+ atom. There are two shorter (2.03 Å) and one longer (2.04 Å) Li–N bond lengths. The Li–H bond length is 2.25 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.13 Å) and two longer (2.24 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.36 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) Li–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. There are twelve inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.11 Å. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.11 Å. In the eighth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the ninth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.11 Å. In the tenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.11 Å. In the eleventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the twelfth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Si4+, and two C2- atoms to form distorted NLiSiC2 tetrahedra that share a cornercorner with one NLiSiC2 tetrahedra, a cornercorner with one NLi3SiC trigonal bipyramid, and an edgeedge with one NLi3SiC trigonal bipyramid. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+, one Si4+, and one C2- atom. In the third N3- site, N3- is bonded to three Li1+, one Si4+, and one C2- atom to form distorted NLi3SiC trigonal bipyramids that share a cornercorner with one NLiSiC2 tetrahedra, a cornercorner with one NLi3SiC trigonal bipyramid, and an edgeedge with one NLiSiC2 tetrahedra. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+, one Si4+, and one C2- atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+, one Si4+, and one C2- atom. In the seventh N3- site, N3- is bonded to one Li1+, one Si4+, and two C2- atoms to form distorted corner-sharing NLiSiC2 tetrahedra. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. There are thirty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one C2- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom.