Materials Data on MgCdH4(N2O5)2 by Materials Project

Abstract

MgCdH4(N2O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.17 Å) Mg–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.59 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. 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 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 water-like geometry to one Cd2+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cd2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cd2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.