Materials Data on CaH4(N3O)2 by Materials Project

Abstract

CaH4(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaH4(N3O)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four N+0.33- and four O2- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.61 Å. There are a spread of Ca–O bond distances ranging from 2.50–2.65 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Ca2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Ca2+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ca2+, one N+0.33-, and one H1+ atom. The N–N bond length is 1.20 Å. The N–H bond length is 1.83 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Ca2+, one N+0.33-, and one H1+ atom. The N–H bond length is 1.76 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms.