Materials Data on Cd5H2(NO7)2 by Materials Project

Abstract

Cd5H2(NO7)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5H2(NO7)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to one H and five O atoms to form distorted corner-sharing CdHO5 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. The Cd–H bond length is 1.86 Å. There are a spread of Cd–O bond distances ranging from 2.21–2.43 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdHO5 octahedra and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cd–O bond distances ranging from 2.23–2.27 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.21 Å) and four longer (2.24 Å) Cd–O bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. H is bonded in a single-bond geometry to one Cd atom. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the second O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Cd atoms.