Materials Data on CaH4NClO5 by Materials Project

Abstract

CaNH4O5Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH4O5Cl sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. The Ca–Cl bond length is 2.77 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.