Materials Data on KCa(H2N)3 by Materials Project

Abstract

KCa(NH2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five N3- and eight H1+ atoms. There are a spread of K–N bond distances ranging from 2.99–3.19 Å. There are a spread of K–H bond distances ranging from 2.62–3.10 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.