Materials Data on K2Li(H2N)3 by Materials Project

Abstract

K2Li(NH2)3 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four N3- and six H1+ atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.75–3.01 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six N3- and twelve H1+ atoms. There are four shorter (3.04 Å) and two longer (3.27 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.97–3.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All K–N bond lengths are 2.86 Å. All K–H bond lengths are 3.01 Å. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three K1+, one Li1+, and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom.