Materials Data on CsCaH2N9O by Materials Project

Abstract

CsCaN9H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven N+0.33-, one H1+, and one O2- atom. There are a spread of Cs–N bond distances ranging from 3.24–3.69 Å. The Cs–H bond length is 3.26 Å. The Cs–O bond length is 3.41 Å. Ca2+ is bonded to six N+0.33- and one O2- atom to form edge-sharing CaN6O pentagonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.60 Å. The Ca–O bond length is 2.43 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ca2+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, one Ca2+, and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Cs1+, two equivalent Ca2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.17 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Ca2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Ca2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two equivalent Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Cs1+, one Ca2+, and two H1+ atoms.