Materials Data on Cs2NdN5O17 by Materials Project

Abstract

Cs2NdN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.76 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.59 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.47 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs, one Nd, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one N atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one N, and one O atom. The O–O bond length is 1.38 Å. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Nd, and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Nd, and one O atom.