Materials Data on LiH6C3BrN2 by Materials Project

Abstract

LiC3N2H6Br crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiC3N2H6Br ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded to one N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing LiBr3N tetrahedra. The Li–N bond length is 2.01 Å. There are a spread of Li–Br bond distances ranging from 2.55–2.64 Å. There are three inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Li1+ and one C atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ atoms.