DOI: 10.17188/1730392
title: Materials Data on LiCu2Si12(H3C)27 by Materials Project

description: LiCu2Si12(CH3)27 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiCu2Si12(CH3)27 clusters. Li is bonded in a 7-coordinate geometry to two Cu, two Si, and three H atoms. There are one shorter (2.55 Å) and one longer (2.61 Å) Li–Cu bond lengths. There are one shorter (2.93 Å) and one longer (3.00 Å) Li–Si bond lengths. There are one shorter (2.21 Å) and two longer (2.28 Å) Li–H bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to one Li, one Cu, and two Si atoms. The Cu–Cu bond length is 2.46 Å. There are one shorter (2.40 Å) and one longer (2.48 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded in a 4-coordinate geometry to one Li, one Cu, and two Si atoms. There are one shorter (2.33 Å) and one longer (2.45 Å) Cu–Si bond lengths. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.40 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.40 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.41 Å. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. In the fourth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.38 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.40 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the sixth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.39 Å. There is two shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the seventh Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.41 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.42 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the ninth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. The Si–Si bond length is 2.42 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the tenth Si site, Si is bonded to one Li, one Cu, and three Si atoms to form distorted SiLiCuSi3 trigonal bipyramids that share corners with nine CSiH3 tetrahedra and corners with two SiLiCuSi3 trigonal bipyramids. In the eleventh Si site, Si is bonded to one Li, one Cu, and three Si atoms to form distorted SiLiCuSi3 trigonal bipyramids that share corners with nine CSiH3 tetrahedra and corners with two SiLiCuSi3 trigonal bipyramids. In the twelfth Si site, Si is bonded to two Cu and three Si atoms to form distorted SiCu2Si3 trigonal bipyramids that share corners with nine CSiH3 tetrahedra and corners with two SiLiCuSi3 trigonal bipyramids. There are twenty-seven inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. 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 distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiLiCuSi3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the nineteenth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twentieth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twenty-first C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twenty-second C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twenty-third C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twenty-fourth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twenty-fifth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twenty-sixth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. In the twenty-seventh C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share corners with two CSiH3 tetrahedra and a cornercorner with one SiCu2Si3 trigonal bipyramid. All C–H bond lengths are 1.10 Å. There are eighty-one 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-ni