Materials Data on LiBH15C5NO3 by Materials Project

Abstract

LiBC5NH15O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiBC5NH15O3 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to one N3-, two H1+, and two O2- atoms to form distorted LiH2NO2 trigonal bipyramids that share a cornercorner with one BH3N tetrahedra, corners with six CH2O2 tetrahedra, and an edgeedge with one BH3N tetrahedra. The Li–N bond length is 2.09 Å. There are one shorter (1.95 Å) and one longer (2.07 Å) Li–H bond lengths. There are one shorter (2.09 Å) and one longer (2.15 Å) Li–O bond lengths. B3+ is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share corners with two CH3N tetrahedra, a cornercorner with one LiH2NO2 trigonal bipyramid, and an edgeedge with one LiH2NO2 trigonal bipyramid. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.26 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded to two H1+ and two O2- atoms to form CH2O2 tetrahedra that share corners with two CH2O2 tetrahedra and a cornercorner with one LiH2NO2 trigonal bipyramid. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. In the second C2- site, C2- is bonded to two H1+ and two O2- atoms to form CH2O2 tetrahedra that share corners with two CH2O2 tetrahedra and corners with two equivalent LiH2NO2 trigonal bipyramids. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Both C–O bond lengths are 1.43 Å. 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 BH3N tetrahedra, a cornercorner with one CH3N tetrahedra, and a cornercorner with one LiH2NO2 trigonal bipyramid. 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 BH3N tetrahedra, a cornercorner with one CH3N tetrahedra, and a cornercorner with one LiH2NO2 trigonal bipyramid. 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 two H1+ and two O2- atoms to form CH2O2 tetrahedra that share corners with two CH2O2 tetrahedra and a cornercorner with one LiH2NO2 trigonal bipyramid. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. N3- is bonded in a tetrahedral geometry to one Li1+, one B3+, and two C2- atoms. There are fifteen 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 an L-shaped geometry to one Li1+ and one B3+ 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 B3+ 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 an L-shaped geometry to one Li1+ and one B3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two C2- atoms. In the second O2- site, O2- is bonded in a water-like geometry to two C2- atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two C2- atoms.