Materials Data on Cd3NO8 by Materials Project

Abstract

Cd3NO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Cd3NO8 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.47 Å. In the second Cd site, Cd is bonded to six O atoms to form a mixture of distorted corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.40 Å. In the third Cd site, Cd is bonded to six O atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cd–O bond distances ranging from 2.21–2.39 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the second O site, O is bonded to five Cd atoms to form edge-sharing OCd5 square pyramids. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom.